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NCID-ZINC04366367

 MMsINC code: MMs02384245
Type: Ionized
Formula: C26H30N3O2+
SMILES:   Oc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1C[NH+](CCCC)CCO
InChI:   InChI=1/C26H29N3O2/c1-2-3-14-29(15-16-30)18-19-17-20(12-13-25(19)31)27-26-21-8-4-6-10-23(21)28-24-11-7-5-9-22(24)26/h4-13,17,30-31H,2-3,14-16,18H2,1H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -5.76719  SlogP: 4.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593735  Sterimol/B1: 3.24533  Sterimol/B2: 3.90202  Sterimol/B3: 3.99103
  Sterimol/B4: 9.04849  Sterimol/L: 17.5998 
 
 Surface and Volume Properties
  Accessible surface: 731.769  Positive charged surface: 509.379  Negative charged surface: 215.544  Volume: 429.875
  Hydrophobic surface: 599.829  Hydrophilic surface: 131.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02384244
NCID-ZINC04366367