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NIH-ZINC04111650

 MMsINC code: MMs02532393
Type: Neutral
Formula: C27H27N5O3
SMILES:   O1c2c(C3NC(=O)N(C1(C3)C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1)cc
cc2
InChI:   InChI=1/C27H27N5O3/c1-27-18-22(21-9-2-3-10-23(21)35-27)29-26(34)32(27)20-8-6-7-19(17-20)25(33)31-15-13-30(14-16-31)24-11-4-5-12-28-24/h2-12,17,22H,13-16,18H2,1H3,(H,29,34)/t22-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.545 g/mol  logS: -4.98695  SlogP: 3.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101687  Sterimol/B1: 2.48156  Sterimol/B2: 4.63919  Sterimol/B3: 6.95646
  Sterimol/B4: 7.60845  Sterimol/L: 18.8168 
 
 Surface and Volume Properties
  Accessible surface: 735.149  Positive charged surface: 493.463  Negative charged surface: 241.686  Volume: 440.75
  Hydrophobic surface: 599.393  Hydrophilic surface: 135.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.