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PUBCHEM-ZINC05646979

 MMsINC code: MMs03333880
Type: Ionized
Formula: C25H25N4O+
SMILES:   O=C1N=C2C(C=CC=C2)=C1NN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N4O/c30-25-23(21-13-7-8-14-22(21)26-25)27-29-17-15-28(16-18-29)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,24H,15-18H2,(H,26,27,30)/p+1

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Potential Energy
Epot(MMFF94)=119.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.502 g/mol  logS: -5.21063  SlogP: 1.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167674  Sterimol/B1: 2.39522  Sterimol/B2: 4.65989  Sterimol/B3: 5.31805
  Sterimol/B4: 9.62484  Sterimol/L: 16.2095 
 
 Surface and Volume Properties
  Accessible surface: 678.339  Positive charged surface: 418.201  Negative charged surface: 260.138  Volume: 403.25
  Hydrophobic surface: 571.401  Hydrophilic surface: 106.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03333879
PUBCHEM-ZINC05646979