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CHEMBLOCK-ZINC04698342

 MMsINC code: MMs00570808
Type: Neutral
Formula: C19H25N3O
SMILES:   O(C)c1cc2c([nH]cc2C2N3CC4(CC(C3)(CN2C4)C)C)cc1
InChI:   InChI=1/C19H25N3O/c1-18-8-19(2)11-21(9-18)17(22(10-18)12-19)15-7-20-16-5-4-13(23-3)6-14(15)16/h4-7,17,20H,8-12H2,1-3H3/t17-,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.57972  SlogP: 3.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164212  Sterimol/B1: 3.02538  Sterimol/B2: 3.13952  Sterimol/B3: 5.62118
  Sterimol/B4: 6.7489  Sterimol/L: 14.4717 
 
 Surface and Volume Properties
  Accessible surface: 528.477  Positive charged surface: 408.787  Negative charged surface: 116.338  Volume: 311.75
  Hydrophobic surface: 437.89  Hydrophilic surface: 90.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.