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NCID-ZINC05582821

 MMsINC code: MMs02478292
Type: Neutral
Formula: C27H31NO2
SMILES:   Oc1cc2CCC3C4C\C(=C\c5ccc(N(C)C)cc5)\C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C27H31NO2/c1-27-13-12-23-22-11-9-21(29)15-18(22)6-10-24(23)25(27)16-19(26(27)30)14-17-4-7-20(8-5-17)28(2)3/h4-5,7-9,11,14-15,23-25,29H,6,10,12-13,16H2,1-3H3/b19-14+/t23-,24-,25+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -6.12153  SlogP: 5.57687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429665  Sterimol/B1: 2.06653  Sterimol/B2: 4.12926  Sterimol/B3: 5.10939
  Sterimol/B4: 7.22966  Sterimol/L: 19.0103 
 
 Surface and Volume Properties
  Accessible surface: 676.678  Positive charged surface: 466.1  Negative charged surface: 210.578  Volume: 410.75
  Hydrophobic surface: 576.26  Hydrophilic surface: 100.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.