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COMGENEX-ZINC06688347

 MMsINC code: MMs01183293
Type: Ionized
Formula: C22H30N5O+
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)CC[NH+]1CCCC1)c1nn(C)c(c1)C
InChI:   InChI=1/C22H29N5O/c1-17-14-20(23-25(17)3)22(28)27(13-12-26-10-6-7-11-26)16-19-15-18-8-4-5-9-21(18)24(19)2/h4-5,8-9,14-15H,6-7,10-13,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -2.75199  SlogP: 2.52612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926327  Sterimol/B1: 2.37787  Sterimol/B2: 2.58042  Sterimol/B3: 5.13084
  Sterimol/B4: 9.6714  Sterimol/L: 15.9092 
 
 Surface and Volume Properties
  Accessible surface: 644.522  Positive charged surface: 464.884  Negative charged surface: 174.482  Volume: 394.875
  Hydrophobic surface: 584.21  Hydrophilic surface: 60.312
 
 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:


MMs01183292
COMGENEX-ZINC06688347