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IBS-ZINC02131968

 MMsINC code: MMs01793149
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C(NCCCn1ccnc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C25H23N5O/c1-17-7-9-18(10-8-17)23-24-20(19-5-2-3-6-21(19)28-24)15-22(29-23)25(31)27-11-4-13-30-14-12-26-16-30/h2-3,5-10,12,14-16,28H,4,11,13H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -5.92581  SlogP: 4.97452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235296  Sterimol/B1: 1.969  Sterimol/B2: 3.47767  Sterimol/B3: 3.73996
  Sterimol/B4: 12.2571  Sterimol/L: 19.9536 
 
 Surface and Volume Properties
  Accessible surface: 733.629  Positive charged surface: 456.25  Negative charged surface: 260.411  Volume: 405.5
  Hydrophobic surface: 626.184  Hydrophilic surface: 107.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.