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CHEMDIV-ZINC04003476

 MMsINC code: MMs00922201
Type: Ionized
Formula: C23H30N5O+
SMILES:   OCC[NH+]1CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CCCC
InChI:   InChI=1/C23H29N5O/c1-3-4-7-18-17(2)19(16-24)22-25-20-8-5-6-9-21(20)28(22)23(18)27-12-10-26(11-13-27)14-15-29/h5-6,8-9,29H,3-4,7,10-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -4.78362  SlogP: 1.89858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131917  Sterimol/B1: 2.24589  Sterimol/B2: 2.28402  Sterimol/B3: 5.38217
  Sterimol/B4: 10.6832  Sterimol/L: 14.8674 
 
 Surface and Volume Properties
  Accessible surface: 658.991  Positive charged surface: 457.998  Negative charged surface: 200.993  Volume: 404.375
  Hydrophobic surface: 477.646  Hydrophilic surface: 181.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00922200
CHEMDIV-ZINC04003476