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OAKWOOD-ZINC02599630

 MMsINC code: MMs02547396
Type: Ionized
Formula: C25H27N4+
SMILES:   [NH2+]1CCN(CC1)Cc1n2c(nc1-c1ccc(cc1)-c1ccccc1)C(=CC=C2)C
InChI:   InChI=1/C25H26N4/c1-19-6-5-15-29-23(18-28-16-13-26-14-17-28)24(27-25(19)29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-12,15,26H,13-14,16-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -5.36999  SlogP: 3.7501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642048  Sterimol/B1: 2.17882  Sterimol/B2: 2.67781  Sterimol/B3: 4.51991
  Sterimol/B4: 10.8813  Sterimol/L: 18.0323 
 
 Surface and Volume Properties
  Accessible surface: 678.047  Positive charged surface: 463.021  Negative charged surface: 210.617  Volume: 403.375
  Hydrophobic surface: 605.766  Hydrophilic surface: 72.281
 
 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:


MMs02547394
OAKWOOD-ZINC02599630