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NCID-ZINC01670263

 MMsINC code: MMs02306315
Type: Neutral
Formula: C27H38N2O
SMILES:   Oc1c(cc(cc1CN1CCCCC1)C(C)(C)c1ccccc1)CN1CCCCC1
InChI:   InChI=1/C27H38N2O/c1-27(2,24-12-6-3-7-13-24)25-18-22(20-28-14-8-4-9-15-28)26(30)23(19-25)21-29-16-10-5-11-17-29/h3,6-7,12-13,18-19,30H,4-5,8-11,14-17,20-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.614 g/mol  logS: -5.42095  SlogP: 6.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302627  Sterimol/B1: 2.23292  Sterimol/B2: 4.07813  Sterimol/B3: 5.53411
  Sterimol/B4: 11.7005  Sterimol/L: 15.613 
 
 Surface and Volume Properties
  Accessible surface: 691.525  Positive charged surface: 532.201  Negative charged surface: 159.324  Volume: 438.75
  Hydrophobic surface: 619.759  Hydrophilic surface: 71.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02306316
NCID-ZINC01670263