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CHEMDIV-ZINC06799739

 MMsINC code: MMs01028218
Type: Ionized
Formula: C21H26N5O2+
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NC1CC[NH+](CC1)Cc1ccccc1)C
InChI:   InChI=1/C21H25N5O2/c1-16(26-21(28)19-8-5-11-25(19)15-22-26)20(27)23-18-9-12-24(13-10-18)14-17-6-3-2-4-7-17/h2-8,11,15-16,18H,9-10,12-14H2,1H3,(H,23,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -3.24785  SlogP: 0.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495815  Sterimol/B1: 2.08862  Sterimol/B2: 3.34824  Sterimol/B3: 4.31179
  Sterimol/B4: 8.48304  Sterimol/L: 18.7061 
 
 Surface and Volume Properties
  Accessible surface: 676.715  Positive charged surface: 445.796  Negative charged surface: 230.919  Volume: 377.625
  Hydrophobic surface: 514.571  Hydrophilic surface: 162.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01028217
CHEMDIV-ZINC06799739