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NCID-ZINC05822439

 MMsINC code: MMs02502384
Type: Neutral
Formula: C27H29N5O2
SMILES:   O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1nc(ccc1NCC)-c1ccccc1
InChI:   InChI=1/C27H29N5O2/c1-3-28-24-12-11-22(19-7-5-4-6-8-19)30-26(24)31-13-15-32(16-14-31)27(33)25-18-20-17-21(34-2)9-10-23(20)29-25/h4-12,17-18,28-29H,3,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.562 g/mol  logS: -5.36078  SlogP: 4.6327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096756  Sterimol/B1: 2.20757  Sterimol/B2: 3.50191  Sterimol/B3: 6.1696
  Sterimol/B4: 13.135  Sterimol/L: 19.8302 
 
 Surface and Volume Properties
  Accessible surface: 782.841  Positive charged surface: 523.164  Negative charged surface: 249.27  Volume: 447.75
  Hydrophobic surface: 671.933  Hydrophilic surface: 110.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.