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CHEMBRIDGE-ZINC04283279

 MMsINC code: MMs00767514
Type: Ionized
Formula: C25H27N4O+
SMILES:   O=C(N1c2c(CCc3c1cccc3)cccc2)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C25H26N4O/c30-25(19-27-15-17-28(18-16-27)24-11-5-6-14-26-24)29-22-9-3-1-7-20(22)12-13-21-8-2-4-10-23(21)29/h1-11,14H,12-13,15-19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -4.32095  SlogP: 2.24994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122245  Sterimol/B1: 2.55476  Sterimol/B2: 4.17565  Sterimol/B3: 4.54167
  Sterimol/B4: 9.297  Sterimol/L: 18.3023 
 
 Surface and Volume Properties
  Accessible surface: 681.825  Positive charged surface: 470.027  Negative charged surface: 211.798  Volume: 409.25
  Hydrophobic surface: 624.128  Hydrophilic surface: 57.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00767513
CHEMBRIDGE-ZINC04283279