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PUBCHEM-ZINC06385432

 MMsINC code: MMs03699683
Type: Ionized
Formula: C20H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1NCC)Cc1[nH]c2c(c1)cccc2
InChI:   InChI=1/C20H25N5/c1-2-21-19-8-5-9-22-20(19)25-12-10-24(11-13-25)15-17-14-16-6-3-4-7-18(16)23-17/h3-9,14,21,23H,2,10-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -2.72214  SlogP: 2.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609264  Sterimol/B1: 2.14664  Sterimol/B2: 3.72803  Sterimol/B3: 4.08034
  Sterimol/B4: 9.02741  Sterimol/L: 17.5599 
 
 Surface and Volume Properties
  Accessible surface: 627.99  Positive charged surface: 464.043  Negative charged surface: 158.577  Volume: 353.125
  Hydrophobic surface: 538.85  Hydrophilic surface: 89.14
 
 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:


MMs03699682
PUBCHEM-ZINC06385432