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CHEMBLOCK-ZINC04664910

MMsINC code: MMs00568319

Type: Ionized
Formula: C15H21N4O+
SMILES:   O=C(NCCN1CC[NH2+]CC1)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C15H20N4O/c20-15(17-7-10-19-8-5-16-6-9-19)14-11-12-3-1-2-4-13(12)18-14/h1-4,11,16,18H,5-10H2,(H,17,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.36 g/mol  logS: -1.76311  SlogP: -0.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393601  Sterimol/B1: 2.78808  Sterimol/B2: 3.62664  Sterimol/B3: 4.10984
  Sterimol/B4: 4.23095  Sterimol/L: 17.9396 
 
 Surface and Volume Properties
  Accessible surface: 546.045  Positive charged surface: 403.903  Negative charged surface: 136.71  Volume: 279.5
  Hydrophobic surface: 415.303  Hydrophilic surface: 130.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00568318
CHEMBLOCK-ZINC04664910