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NIH-ZINC04102585

 MMsINC code: MMs02531621
Type: Neutral
Formula: C23H27N7O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC)N1CCN(CC1)CC(=O)c1c2c([nH]c1)cccc
2)C
InChI:   InChI=1/C23H27N7O3/c1-3-8-30-19-20(27(2)23(33)26-21(19)32)25-22(30)29-11-9-28(10-12-29)14-18(31)16-13-24-17-7-5-4-6-15(16)17/h4-7,13,24H,3,8-12,14H2,1-2H3,(H,26,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.515 g/mol  logS: -4.28833  SlogP: 2.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457325  Sterimol/B1: 2.19881  Sterimol/B2: 2.7834  Sterimol/B3: 4.76392
  Sterimol/B4: 10.2945  Sterimol/L: 20.2712 
 
 Surface and Volume Properties
  Accessible surface: 730.939  Positive charged surface: 513.365  Negative charged surface: 211.291  Volume: 419.25
  Hydrophobic surface: 503.208  Hydrophilic surface: 227.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.