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CHEMDIV-ZINC00216272

 MMsINC code: MMs00841903
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C21H23N3O2/c1-14-5-7-19(15(2)10-14)24-13-23-18-11-16(6-8-20(18)24)21(25)22-12-17-4-3-9-26-17/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.99799  SlogP: 3.55114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046486  Sterimol/B1: 2.41539  Sterimol/B2: 3.53074  Sterimol/B3: 4.44443
  Sterimol/B4: 7.90142  Sterimol/L: 18.9264 
 
 Surface and Volume Properties
  Accessible surface: 638.557  Positive charged surface: 428.884  Negative charged surface: 209.673  Volume: 350
  Hydrophobic surface: 559.432  Hydrophilic surface: 79.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.