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IFLAB-ZINC04375018

 MMsINC code: MMs02049772
Type: Neutral
Formula: C22H30N7+
SMILES:   [NH+]1(CCN(CC1)c1nc(N2CCCCC2)c2c(n1)n(nc2)C)Cc1ccccc1
InChI:   InChI=1/C22H29N7/c1-26-20-19(16-23-26)21(28-10-6-3-7-11-28)25-22(24-20)29-14-12-27(13-15-29)17-18-8-4-2-5-9-18/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.531 g/mol  logS: -4.54118  SlogP: 1.8843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045585  Sterimol/B1: 2.02321  Sterimol/B2: 3.32227  Sterimol/B3: 3.67583
  Sterimol/B4: 10.508  Sterimol/L: 17.6341 
 
 Surface and Volume Properties
  Accessible surface: 689.315  Positive charged surface: 562.237  Negative charged surface: 121.896  Volume: 398.625
  Hydrophobic surface: 604.651  Hydrophilic surface: 84.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02049773
IFLAB-ZINC04375018