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COMGENEX-ZINC00746477

 MMsINC code: MMs01127096
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-4-20(18-10-6-5-7-11-18)23(28)26-19-12-13-22(27-14-8-9-15-27)21(16-19)24(29)25-17(2)3/h5-7,10-13,16-17,20H,4,8-9,14-15H2,1-3H3,(H,25,29)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.41367  SlogP: 4.5573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119045  Sterimol/B1: 2.17523  Sterimol/B2: 5.9362  Sterimol/B3: 7.02098
  Sterimol/B4: 7.49806  Sterimol/L: 15.5098 
 
 Surface and Volume Properties
  Accessible surface: 723.113  Positive charged surface: 506.479  Negative charged surface: 216.634  Volume: 407.25
  Hydrophobic surface: 590.654  Hydrophilic surface: 132.459
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.