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ANALYTICONDISCOVERY-ZINC04270898

 MMsINC code: MMs00035195
Type: Neutral
Formula: C20H25N5O3
SMILES:   O=C1N2C(CN(CC2)C(=O)NC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H25N5O3/c1-12(2)22-20(28)24-7-8-25-17(11-24)18(26)23-16(19(25)27)9-13-10-21-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,21H,7-9,11H2,1-2H3,(H,22,28)(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -2.80886  SlogP: 0.83957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052329  Sterimol/B1: 2.64847  Sterimol/B2: 3.1934  Sterimol/B3: 3.71823
  Sterimol/B4: 8.32152  Sterimol/L: 17.6146 
 
 Surface and Volume Properties
  Accessible surface: 638.562  Positive charged surface: 426.971  Negative charged surface: 207.558  Volume: 362.125
  Hydrophobic surface: 448.859  Hydrophilic surface: 189.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.