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VITASM-ZINC04749240

 MMsINC code: MMs03964706
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(c1cc(ccc1)C)c1cc2cc(n(c2cc1)C)C(=O)NCCN(C)C
InChI:   InChI=1/C21H25N3O2/c1-15-6-5-7-17(12-15)26-18-8-9-19-16(13-18)14-20(24(19)4)21(25)22-10-11-23(2)3/h5-9,12-14H,10-11H2,1-4H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.02236  SlogP: 3.92962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392018  Sterimol/B1: 2.55813  Sterimol/B2: 3.25644  Sterimol/B3: 4.23446
  Sterimol/B4: 8.44134  Sterimol/L: 20.4123 
 
 Surface and Volume Properties
  Accessible surface: 670.808  Positive charged surface: 478.18  Negative charged surface: 188.397  Volume: 361.125
  Hydrophobic surface: 623.32  Hydrophilic surface: 47.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03964707
VITASM-ZINC04749240