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CHEMDIV-ZINC04563833

 MMsINC code: MMs00937619
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC=1CCCCC=1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H29N3O2/c1-30-25(22-17-29-23-14-8-7-11-19(22)23)24(20-12-5-6-13-21(20)27(30)32)26(31)28-16-15-18-9-3-2-4-10-18/h5-9,11-14,17,24-25,29H,2-4,10,15-16H2,1H3,(H,28,31)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.68117  SlogP: 5.1806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083811  Sterimol/B1: 2.50389  Sterimol/B2: 5.78134  Sterimol/B3: 6.69116
  Sterimol/B4: 8.14831  Sterimol/L: 17.3792 
 
 Surface and Volume Properties
  Accessible surface: 708.546  Positive charged surface: 467.201  Negative charged surface: 238.85  Volume: 423.625
  Hydrophobic surface: 610.119  Hydrophilic surface: 98.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.