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NIH-ZINC06577856

 MMsINC code: MMs02542180
Type: Neutral
Formula: C24H30N6O2
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)CCCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C24H30N6O2/c31-24(7-3-4-19-18-25-21-6-2-1-5-20(19)21)30-12-10-28(11-13-30)22-8-9-23(27-26-22)29-14-16-32-17-15-29/h1-2,5-6,8-9,18,25H,3-4,7,10-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.544 g/mol  logS: -3.30676  SlogP: 2.46597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316866  Sterimol/B1: 2.64736  Sterimol/B2: 3.84949  Sterimol/B3: 3.91561
  Sterimol/B4: 6.06467  Sterimol/L: 24.219 
 
 Surface and Volume Properties
  Accessible surface: 752.553  Positive charged surface: 553.658  Negative charged surface: 194.176  Volume: 423.75
  Hydrophobic surface: 603.463  Hydrophilic surface: 149.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.