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COMGENEX-ZINC04732048

 MMsINC code: MMs01155732
Type: Neutral
Formula: C24H25N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCCC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25N3O/c1-3-4-15-25-17(2)23-26-22-12-8-7-11-21(22)24(28)27(23)20-14-13-18-9-5-6-10-19(18)16-20/h5-14,16-17,25H,3-4,15H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -6.92555  SlogP: 5.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134072  Sterimol/B1: 3.67068  Sterimol/B2: 4.64615  Sterimol/B3: 4.7722
  Sterimol/B4: 10.5759  Sterimol/L: 15.2236 
 
 Surface and Volume Properties
  Accessible surface: 668.748  Positive charged surface: 417.155  Negative charged surface: 243.093  Volume: 378.125
  Hydrophobic surface: 580.963  Hydrophilic surface: 87.785
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01155733
COMGENEX-ZINC04732048