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NIH-ZINC04586465

 MMsINC code: MMs02536034
Type: Neutral
Formula: C25H34N4O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(CNC(=O)C1CCCCC1)c1cccnc1
InChI:   InChI=1/C25H34N4O2/c1-31-24-12-6-5-11-22(24)28-14-16-29(17-15-28)23(21-10-7-13-26-18-21)19-27-25(30)20-8-3-2-4-9-20/h5-7,10-13,18,20,23H,2-4,8-9,14-17,19H2,1H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -3.94625  SlogP: 3.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831373  Sterimol/B1: 2.815  Sterimol/B2: 5.25599  Sterimol/B3: 5.78101
  Sterimol/B4: 8.77714  Sterimol/L: 17.5999 
 
 Surface and Volume Properties
  Accessible surface: 728.513  Positive charged surface: 569.401  Negative charged surface: 159.112  Volume: 431.125
  Hydrophobic surface: 661.14  Hydrophilic surface: 67.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02536035
NIH-ZINC04586465