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OAKWOOD-ZINC02599639

 MMsINC code: MMs02547424
Type: Ionized
Formula: C25H27N4+
SMILES:   [NH2+]1CCN(CC1)Cc1n2c(nc1-c1ccc(cc1)-c1ccccc1)C=C(C=C2)C
InChI:   InChI=1/C25H26N4/c1-19-11-14-29-23(18-28-15-12-26-13-16-28)25(27-24(29)17-19)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-11,14,17,26H,12-13,15-16,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -5.68344  SlogP: 3.7501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522074  Sterimol/B1: 2.42596  Sterimol/B2: 3.14699  Sterimol/B3: 3.94622
  Sterimol/B4: 9.69132  Sterimol/L: 18.9132 
 
 Surface and Volume Properties
  Accessible surface: 679.713  Positive charged surface: 460.302  Negative charged surface: 213.896  Volume: 402.125
  Hydrophobic surface: 601.165  Hydrophilic surface: 78.548
 
 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:


MMs02547422
OAKWOOD-ZINC02599639