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CHEMDIV-ZINC06945483

 MMsINC code: MMs01067455
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(Nc1ccccc1)NCC1CCN(C1)C(C)c1ccccc1
InChI:   InChI=1/C20H25N3O/c1-16(18-8-4-2-5-9-18)23-13-12-17(15-23)14-21-20(24)22-19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3,(H2,21,22,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.84813  SlogP: 3.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496427  Sterimol/B1: 2.50167  Sterimol/B2: 2.84309  Sterimol/B3: 4.25168
  Sterimol/B4: 7.36325  Sterimol/L: 18.3151 
 
 Surface and Volume Properties
  Accessible surface: 622.569  Positive charged surface: 421.674  Negative charged surface: 200.895  Volume: 336.375
  Hydrophobic surface: 541.964  Hydrophilic surface: 80.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01067456
CHEMDIV-ZINC06945483