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CHEMBRIDGE-ZINC00762976

 MMsINC code: MMs00644411
Type: Ionized
Formula: C25H29N4O+
SMILES:   OC(Cn1c-2c(CCc3n(ncc-23)-c2ccccc2)c2c1cccc2)C[NH2+]C(C)C
InChI:   InChI=1/C25H28N4O/c1-17(2)26-14-19(30)16-28-23-11-7-6-10-20(23)21-12-13-24-22(25(21)28)15-27-29(24)18-8-4-3-5-9-18/h3-11,15,17,19,26,30H,12-14,16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -4.68413  SlogP: 3.19164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747133  Sterimol/B1: 3.68741  Sterimol/B2: 3.85937  Sterimol/B3: 3.94488
  Sterimol/B4: 10.0284  Sterimol/L: 17.6009 
 
 Surface and Volume Properties
  Accessible surface: 697.412  Positive charged surface: 459.602  Negative charged surface: 232.471  Volume: 412.75
  Hydrophobic surface: 597.231  Hydrophilic surface: 100.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00644410
CHEMBRIDGE-ZINC00762976