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CHEMDIV-ZINC04793843

 MMsINC code: MMs00957038
Type: Ionized
Formula: C31H34N5O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ccccc1N1CC[NH+](CC1)C)c1c2c(n(
c1)C)cccc2
InChI:   InChI=1/C31H33N5O2/c1-33-16-18-36(19-17-33)27-15-9-7-13-25(27)32-30(37)28-22-11-4-5-12-23(22)31(38)35(3)29(28)24-20-34(2)26-14-8-6-10-21(24)26/h4-15,20,28-29H,16-19H2,1-3H3,(H,32,37)/p+1/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.646 g/mol  logS: -5.38144  SlogP: 3.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374524  Sterimol/B1: 4.00321  Sterimol/B2: 4.01653  Sterimol/B3: 6.4461
  Sterimol/B4: 8.51626  Sterimol/L: 13.6543 
 
 Surface and Volume Properties
  Accessible surface: 749.067  Positive charged surface: 534.592  Negative charged surface: 213.913  Volume: 511.875
  Hydrophobic surface: 642.25  Hydrophilic surface: 106.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00957037
CHEMDIV-ZINC04793843