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IBS-ZINC02430608

 MMsINC code: MMs01861638
Type: Neutral
Formula: C26H29N5
SMILES:   n12nc(C)c(c1N=C(C=C2N1CCN(CC1)c1ccccc1)CCC)-c1ccccc1
InChI:   InChI=1/C26H29N5/c1-3-10-22-19-24(30-17-15-29(16-18-30)23-13-8-5-9-14-23)31-26(27-22)25(20(2)28-31)21-11-6-4-7-12-21/h4-9,11-14,19H,3,10,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.553 g/mol  logS: -6.4906  SlogP: 5.36532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535536  Sterimol/B1: 2.10536  Sterimol/B2: 3.02494  Sterimol/B3: 4.57319
  Sterimol/B4: 10.6876  Sterimol/L: 19.6643 
 
 Surface and Volume Properties
  Accessible surface: 728.27  Positive charged surface: 499.932  Negative charged surface: 228.338  Volume: 422.375
  Hydrophobic surface: 668.322  Hydrophilic surface: 59.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.