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IFLAB-ZINC05259433

 MMsINC code: MMs02088314
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1)C(CC)c1ccccc1
InChI:   InChI=1/C25H29N5O/c1-3-22(19-7-5-4-6-8-19)25(31)26-21-11-9-20(10-12-21)23-13-14-24(28-27-23)30-17-15-29(2)16-18-30/h4-14,22H,3,15-18H2,1-2H3,(H,26,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -5.54859  SlogP: 4.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021706  Sterimol/B1: 2.53547  Sterimol/B2: 3.47237  Sterimol/B3: 3.8917
  Sterimol/B4: 7.43642  Sterimol/L: 22.3168 
 
 Surface and Volume Properties
  Accessible surface: 740.036  Positive charged surface: 506.992  Negative charged surface: 227.637  Volume: 421.75
  Hydrophobic surface: 637.558  Hydrophilic surface: 102.478
 
 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


MMs02088315
IFLAB-ZINC05259433