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NCID-ZINC04742960

 MMsINC code: MMs02399304
Type: Neutral
Formula: C28H31NO
SMILES:   OC(C1N(C1c1ccccc1)C1CCCCC1)(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H31NO/c1-21-17-19-24(20-18-21)28(30,23-13-7-3-8-14-23)27-26(22-11-5-2-6-12-22)29(27)25-15-9-4-10-16-25/h2-3,5-8,11-14,17-20,25-27,30H,4,9-10,15-16H2,1H3/t26-,27-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.562 g/mol  logS: -6.68349  SlogP: 6.39612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224089  Sterimol/B1: 2.03875  Sterimol/B2: 4.11004  Sterimol/B3: 5.56737
  Sterimol/B4: 11.2042  Sterimol/L: 14.4605 
 
 Surface and Volume Properties
  Accessible surface: 666.456  Positive charged surface: 451.676  Negative charged surface: 214.779  Volume: 423.25
  Hydrophobic surface: 656.286  Hydrophilic surface: 10.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02399305
NCID-ZINC04742960