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CHEMDIV-ZINC00216264

 MMsINC code: MMs00841898
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C21H23N3O2/c1-2-15-5-8-17(9-6-15)24-14-23-19-12-16(7-10-20(19)24)21(25)22-13-18-4-3-11-26-18/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.35274  SlogP: 3.49667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267399  Sterimol/B1: 2.51575  Sterimol/B2: 3.03774  Sterimol/B3: 4.08891
  Sterimol/B4: 7.16412  Sterimol/L: 20.3085 
 
 Surface and Volume Properties
  Accessible surface: 651.907  Positive charged surface: 437.113  Negative charged surface: 214.794  Volume: 348.875
  Hydrophobic surface: 548.383  Hydrophilic surface: 103.524
 
 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.