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COMGENEX-ZINC04418612

 MMsINC code: MMs01137648
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)C(CCCC)CC)ccc1N(C)C
InChI:   InChI=1/C25H35N3O2/c1-5-7-13-20(6-2)24(29)27-21-14-15-23(28(3)4)22(18-21)25(30)26-17-16-19-11-9-8-10-12-19/h8-12,14-15,18,20H,5-7,13,16-17H2,1-4H3,(H,26,30)(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -5.96166  SlogP: 4.87997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502157  Sterimol/B1: 2.88408  Sterimol/B2: 2.88995  Sterimol/B3: 5.62442
  Sterimol/B4: 9.3065  Sterimol/L: 22.8047 
 
 Surface and Volume Properties
  Accessible surface: 788.784  Positive charged surface: 568.9  Negative charged surface: 219.884  Volume: 434.125
  Hydrophobic surface: 684.957  Hydrophilic surface: 103.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.