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COMGENEX-ZINC06723508

 MMsINC code: MMs01194218
Type: Neutral
Formula: C18H23N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CC1)C
InChI:   InChI=1/C18H23N3O/c1-13-4-5-14(2)16(10-13)11-20-9-8-19-18(20)12-21(15(3)22)17-6-7-17/h4-5,8-10,17H,6-7,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -3.03055  SlogP: 3.59194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212038  Sterimol/B1: 2.19686  Sterimol/B2: 3.33967  Sterimol/B3: 5.45823
  Sterimol/B4: 9.36107  Sterimol/L: 13.0561 
 
 Surface and Volume Properties
  Accessible surface: 540.592  Positive charged surface: 355.997  Negative charged surface: 184.594  Volume: 308.75
  Hydrophobic surface: 447.391  Hydrophilic surface: 93.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.