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CHEMDIV-ZINC02912541

 MMsINC code: MMs00889611
Type: Ionized
Formula: C21H31N4O2+
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C21H30N4O2/c26-20(22-11-7-14-24-12-4-1-5-13-24)17-8-6-15-25(16-17)21-23-18-9-2-3-10-19(18)27-21/h2-3,9-10,17H,1,4-8,11-16H2,(H,22,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -3.85489  SlogP: 1.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412868  Sterimol/B1: 3.4622  Sterimol/B2: 3.58446  Sterimol/B3: 4.27226
  Sterimol/B4: 8.19413  Sterimol/L: 20.9249 
 
 Surface and Volume Properties
  Accessible surface: 694.774  Positive charged surface: 546.286  Negative charged surface: 148.487  Volume: 380.375
  Hydrophobic surface: 590.313  Hydrophilic surface: 104.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00889610
CHEMDIV-ZINC02912541