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VITASM-ZINC04700121

 MMsINC code: MMs03958126
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(c1cc(ccc1)CN1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-21-10-12-22(13-11-21)19-28-27(30)24-14-16-29(17-15-24)20-23-6-5-9-26(18-23)31-25-7-3-2-4-8-25/h2-13,18,24H,14-17,19-20H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.76229  SlogP: 5.84852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546688  Sterimol/B1: 2.40625  Sterimol/B2: 3.22223  Sterimol/B3: 5.19366
  Sterimol/B4: 9.27246  Sterimol/L: 21.599 
 
 Surface and Volume Properties
  Accessible surface: 768.495  Positive charged surface: 505.552  Negative charged surface: 262.943  Volume: 428.75
  Hydrophobic surface: 718.774  Hydrophilic surface: 49.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03958127
VITASM-ZINC04700121