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NCID-ZINC05082445

 MMsINC code: MMs02438070
Type: Neutral
Formula: C29H31NO2
SMILES:   O=C(CC1N(CCc2ccccc2)C(CCC1)CC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H31NO2/c31-28(24-13-6-2-7-14-24)21-26-17-10-18-27(22-29(32)25-15-8-3-9-16-25)30(26)20-19-23-11-4-1-5-12-23/h1-9,11-16,26-27H,10,17-22H2/t26-,27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -6.03429  SlogP: 5.99817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698283  Sterimol/B1: 2.56006  Sterimol/B2: 2.79487  Sterimol/B3: 4.91244
  Sterimol/B4: 11.4643  Sterimol/L: 19.9354 
 
 Surface and Volume Properties
  Accessible surface: 735.541  Positive charged surface: 425.94  Negative charged surface: 309.601  Volume: 443.625
  Hydrophobic surface: 693.11  Hydrophilic surface: 42.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02438071
NCID-ZINC05082445