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CHEMDIV-ZINC04555383

 MMsINC code: MMs00937001
Type: Neutral
Formula: C27H31NO
SMILES:   OC1(CC(NC(C1CCC)c1ccccc1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H31NO/c1-2-12-24-26(23-17-10-5-11-18-23)28-25(22-15-8-4-9-16-22)20-27(24,29)19-21-13-6-3-7-14-21/h3-11,13-18,24-26,28-29H,2,12,19-20H2,1H3/t24-,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -6.3047  SlogP: 6.04337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145925  Sterimol/B1: 2.38986  Sterimol/B2: 2.89357  Sterimol/B3: 4.78613
  Sterimol/B4: 10.9123  Sterimol/L: 15.6517 
 
 Surface and Volume Properties
  Accessible surface: 657.532  Positive charged surface: 386.868  Negative charged surface: 270.664  Volume: 407.125
  Hydrophobic surface: 618.481  Hydrophilic surface: 39.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00937002
CHEMDIV-ZINC04555383