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IBS-ZINC02364072

 MMsINC code: MMs01844120
Type: Neutral
Formula: C23H29NO
SMILES:   O=C(NC(C)c1cc2CCCCc2cc1)C(C(C)C)c1ccccc1
InChI:   InChI=1/C23H29NO/c1-16(2)22(19-10-5-4-6-11-19)23(25)24-17(3)20-14-13-18-9-7-8-12-21(18)15-20/h4-6,10-11,13-17,22H,7-9,12H2,1-3H3,(H,24,25)/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -6.79604  SlogP: 5.27784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795004  Sterimol/B1: 2.34946  Sterimol/B2: 3.40309  Sterimol/B3: 4.21259
  Sterimol/B4: 7.37215  Sterimol/L: 18.3147 
 
 Surface and Volume Properties
  Accessible surface: 630.47  Positive charged surface: 424.683  Negative charged surface: 205.788  Volume: 363.25
  Hydrophobic surface: 559.954  Hydrophilic surface: 70.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.