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PUBCHEM-ZINC03873176

 MMsINC code: MMs03081763
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C1NC(Cc2c3c([nH]c2)c(ccc3N(C)C1C(C)C)C(CCC=C(C)C)(C=C)C)CO
InChI:   InChI=1/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -6.5293  SlogP: 4.85197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891892  Sterimol/B1: 2.53436  Sterimol/B2: 3.87802  Sterimol/B3: 4.95849
  Sterimol/B4: 9.15555  Sterimol/L: 17.6858 
 
 Surface and Volume Properties
  Accessible surface: 713.121  Positive charged surface: 501.083  Negative charged surface: 211.756  Volume: 457
  Hydrophobic surface: 508.519  Hydrophilic surface: 204.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.