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CHEMDIV-ZINC04789079

 MMsINC code: MMs00955230
Type: Ionized
Formula: C27H41N5O2+2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCC[NH+]1CC[NH+](CC1)CCC)C
C(C)C
InChI:   InChI=1/C27H39N5O2/c1-5-12-30-14-16-31(17-15-30)13-8-11-28-26(33)22-19-32(18-20(2)3)27(34)25-24(22)21-9-6-7-10-23(21)29(25)4/h6-7,9-10,19-20H,5,8,11-18H2,1-4H3,(H,28,33)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.658 g/mol  logS: -3.69632  SlogP: 0.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313576  Sterimol/B1: 3.66514  Sterimol/B2: 3.84301  Sterimol/B3: 5.36243
  Sterimol/B4: 9.49635  Sterimol/L: 21.2752 
 
 Surface and Volume Properties
  Accessible surface: 831.393  Positive charged surface: 635.568  Negative charged surface: 191.503  Volume: 494.25
  Hydrophobic surface: 660.12  Hydrophilic surface: 171.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00955229
CHEMDIV-ZINC04789079