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CHEMDIV-ZINC07000366

 MMsINC code: MMs01069250
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(Nc1ccccc1)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H26N4O/c1-16-8-9-20(14-17(16)2)27-22(18-10-12-24-13-11-18)21(15-25-27)23(28)26-19-6-4-3-5-7-19/h3-9,14-15,18,24H,10-13H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -4.81406  SlogP: 3.18224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554  Sterimol/B1: 2.43829  Sterimol/B2: 4.67784  Sterimol/B3: 5.11321
  Sterimol/B4: 5.74184  Sterimol/L: 18.9532 
 
 Surface and Volume Properties
  Accessible surface: 664.825  Positive charged surface: 449.905  Negative charged surface: 214.92  Volume: 386.125
  Hydrophobic surface: 598.386  Hydrophilic surface: 66.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01069249
CHEMDIV-ZINC07000366