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ENAMINE-ZINC02661784

MMsINC code: MMs01282671

Type: Neutral
Formula: C20H21N6O3+
SMILES:   O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)Nc1cc2NC(=O)Nc2cc1)CC
InChI:   InChI=1/C20H20N6O3/c1-2-26(10-17-22-14-6-4-3-5-13(14)19(28)25-17)11-18(27)21-12-7-8-15-16(9-12)24-20(29)23-15/h3-9H,2,10-11H2,1H3,(H,21,27)(H,22,25,28)(H2,23,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.427 g/mol  logS: -4.61026  SlogP: 0.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362052  Sterimol/B1: 2.20035  Sterimol/B2: 2.57562  Sterimol/B3: 5.28207
  Sterimol/B4: 9.05914  Sterimol/L: 18.8643 
 
 Surface and Volume Properties
  Accessible surface: 665.152  Positive charged surface: 423.072  Negative charged surface: 242.08  Volume: 364
  Hydrophobic surface: 396.933  Hydrophilic surface: 268.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1

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Ions/Tautomers related molecules


MMs01282672
ENAMINE-ZINC02661784