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NCID-ZINC05892258

 MMsINC code: MMs02510877
Type: Neutral
Formula: C27H35NO3
SMILES:   OC12N3C(CCC(C1)C3)C(c1c2c2CC3C(CC(=O)C4CC(O)CCC34C)c2cc1)C
InChI:   InChI=1/C27H35NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-23,29,31H,3,6-13H2,1-2H3/t14-,15+,16+,19+,21-,22+,23-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.581 g/mol  logS: -4.53315  SlogP: 4.14057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151188  Sterimol/B1: 3.53551  Sterimol/B2: 3.79585  Sterimol/B3: 4.79644
  Sterimol/B4: 7.3432  Sterimol/L: 14.3267 
 
 Surface and Volume Properties
  Accessible surface: 606.686  Positive charged surface: 446.57  Negative charged surface: 160.117  Volume: 410
  Hydrophobic surface: 458.327  Hydrophilic surface: 148.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.