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MAYBRIDGE-ZINC04287463

 MMsINC code: MMs02162916
Type: Ionized
Formula: C10H19N2O+
SMILES:   O=C(N1CCCC1)C1[NH2+]CCCC1
InChI:   InChI=1/C10H18N2O/c13-10(12-7-3-4-8-12)9-5-1-2-6-11-9/h9,11H,1-8H2/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -0.7062  SlogP: -0.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104241  Sterimol/B1: 2.1961  Sterimol/B2: 2.9252  Sterimol/B3: 3.66768
  Sterimol/B4: 5.12216  Sterimol/L: 12.5467 
 
 Surface and Volume Properties
  Accessible surface: 402.325  Positive charged surface: 340.73  Negative charged surface: 61.5952  Volume: 197.5
  Hydrophobic surface: 335.897  Hydrophilic surface: 66.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02162915
MAYBRIDGE-ZINC04287463