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NCID-ZINC01715931

 MMsINC code: MMs02341664
Type: Neutral
Formula: C25H27NO3
SMILES:   O(C)c1cc2c(cc1OC)CCN(Cc1ccccc1)C2Cc1ccccc1O
InChI:   InChI=1/C25H27NO3/c1-28-24-15-19-12-13-26(17-18-8-4-3-5-9-18)22(21(19)16-25(24)29-2)14-20-10-6-7-11-23(20)27/h3-11,15-16,22,27H,12-14,17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -4.77628  SlogP: 5.11334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208866  Sterimol/B1: 2.27227  Sterimol/B2: 3.54197  Sterimol/B3: 5.77919
  Sterimol/B4: 8.25761  Sterimol/L: 15.7073 
 
 Surface and Volume Properties
  Accessible surface: 622.043  Positive charged surface: 444.041  Negative charged surface: 178.002  Volume: 389.625
  Hydrophobic surface: 580.363  Hydrophilic surface: 41.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02341665
NCID-ZINC01715931