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CHEMDIV-ZINC02974836

 MMsINC code: MMs00900275
Type: Ionized
Formula: C25H28N5O2+
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)CCO)-c2ccccc2)cc1
InChI:   InChI=1/C25H27N5O2/c1-32-21-9-7-20(8-10-21)30-17-22(19-5-3-2-4-6-19)23-24(26-18-27-25(23)30)29-13-11-28(12-14-29)15-16-31/h2-10,17-18,31H,11-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.532 g/mol  logS: -6.0678  SlogP: 1.7933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406436  Sterimol/B1: 3.19262  Sterimol/B2: 4.19015  Sterimol/B3: 4.78046
  Sterimol/B4: 6.99722  Sterimol/L: 21.1355 
 
 Surface and Volume Properties
  Accessible surface: 702.044  Positive charged surface: 532.84  Negative charged surface: 166.238  Volume: 429.375
  Hydrophobic surface: 566.374  Hydrophilic surface: 135.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs00900274
CHEMDIV-ZINC02974836