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NCID-ZINC04683128

 MMsINC code: MMs02392782
Type: Neutral
Formula: C27H31NO
SMILES:   O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N(CC)CC)C=C
InChI:   InChI=1/C27H31NO/c1-4-26(28(5-2)6-3)22-29-27(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h4,7-21,26H,1,5-6,22H2,2-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -6.08542  SlogP: 6.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502268  Sterimol/B1: 4.02676  Sterimol/B2: 5.69236  Sterimol/B3: 6.56796
  Sterimol/B4: 7.52605  Sterimol/L: 13.215 
 
 Surface and Volume Properties
  Accessible surface: 650.108  Positive charged surface: 385.721  Negative charged surface: 264.387  Volume: 415.625
  Hydrophobic surface: 567.668  Hydrophilic surface: 82.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02392783
NCID-ZINC04683128