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PUBCHEM-ZINC03644723

 MMsINC code: MMs03032505
Type: Ionized
Formula: C19H27N4+
SMILES:   [NH+](CCCNc1ncc(c2[nH]c3c(c12)cccc3)C)(CC)CC
InChI:   InChI=1/C19H26N4/c1-4-23(5-2)12-8-11-20-19-17-15-9-6-7-10-16(15)22-18(17)14(3)13-21-19/h6-7,9-10,13,22H,4-5,8,11-12H2,1-3H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.453 g/mol  logS: -3.2612  SlogP: 2.75122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519226  Sterimol/B1: 1.969  Sterimol/B2: 4.64782  Sterimol/B3: 5.78603
  Sterimol/B4: 6.97442  Sterimol/L: 15.9254 
 
 Surface and Volume Properties
  Accessible surface: 631.382  Positive charged surface: 447.627  Negative charged surface: 171.831  Volume: 337.125
  Hydrophobic surface: 532.505  Hydrophilic surface: 98.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03032504
PUBCHEM-ZINC03644723