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ENAMINE-ZINC05575859

 MMsINC code: MMs01624260
Type: Neutral
Formula: C28H34N2O2
SMILES:   O=C(NCCC12CC3(CC(C1)CC(C2)C3)CCNC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H34N2O2/c31-25(23-7-3-1-4-8-23)29-13-11-27-16-21-15-22(17-27)19-28(18-21,20-27)12-14-30-26(32)24-9-5-2-6-10-24/h1-10,21-22H,11-20H2,(H,29,31)(H,30,32)/t21-,22+,27-,28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -8.0942  SlogP: 5.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241703  Sterimol/B1: 3.14304  Sterimol/B2: 3.62306  Sterimol/B3: 3.6262
  Sterimol/B4: 7.49831  Sterimol/L: 24.4683 
 
 Surface and Volume Properties
  Accessible surface: 749.758  Positive charged surface: 480.733  Negative charged surface: 269.025  Volume: 438.75
  Hydrophobic surface: 661.307  Hydrophilic surface: 88.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.