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CHEMDIV-ZINC04872774

 MMsINC code: MMs00958980
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)Nc1cc(ccc1)CC)C1CCC(CC1)C
InChI:   InChI=1/C25H32N2O2/c1-3-19-10-7-11-22(16-19)26-25(29)23(17-20-8-5-4-6-9-20)27-24(28)21-14-12-18(2)13-15-21/h4-11,16,18,21,23H,3,12-15,17H2,1-2H3,(H,26,29)(H,27,28)/t18-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -6.94779  SlogP: 4.74124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073623  Sterimol/B1: 3.14356  Sterimol/B2: 4.77316  Sterimol/B3: 5.64707
  Sterimol/B4: 6.11836  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 692.382  Positive charged surface: 467.562  Negative charged surface: 224.82  Volume: 410.5
  Hydrophobic surface: 608.026  Hydrophilic surface: 84.356
 
 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.