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NIH-ZINC06499395

 MMsINC code: MMs02538310
Type: Neutral
Formula: C22H23N5O
SMILES:   O(C)c1cc(N2CCN(CC2C)C=2NC=NC=3C=2N=C2C=3C=CC=C2)ccc1
InChI:   InChI=1/C22H23N5O/c1-15-13-26(10-11-27(15)16-6-5-7-17(12-16)28-2)22-21-20(23-14-24-22)18-8-3-4-9-19(18)25-21/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,24)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -5.05835  SlogP: 2.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430638  Sterimol/B1: 3.03005  Sterimol/B2: 3.44987  Sterimol/B3: 4.55268
  Sterimol/B4: 7.53324  Sterimol/L: 19.7714 
 
 Surface and Volume Properties
  Accessible surface: 640.42  Positive charged surface: 470.591  Negative charged surface: 169.829  Volume: 362.75
  Hydrophobic surface: 521.249  Hydrophilic surface: 119.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.