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CHEMBLOCK-ZINC01441150

MMsINC code: MMs00526684

Type: Neutral
Formula: C20H19N3O2
SMILES:   O=C1N(C(=O)CC1n1c2cc(C)c(cc2nc1)C)c1cc(ccc1)C
InChI:   InChI=1/C20H19N3O2/c1-12-5-4-6-15(7-12)23-19(24)10-18(20(23)25)22-11-21-16-8-13(2)14(3)9-17(16)22/h4-9,11,18H,10H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -5.42886  SlogP: 3.56166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608125  Sterimol/B1: 2.4598  Sterimol/B2: 3.00153  Sterimol/B3: 4.79698
  Sterimol/B4: 5.98342  Sterimol/L: 17.0462 
 
 Surface and Volume Properties
  Accessible surface: 590.394  Positive charged surface: 331.283  Negative charged surface: 259.11  Volume: 323.5
  Hydrophobic surface: 494.565  Hydrophilic surface: 95.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.