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CHEMBLOCK-ZINC04287451

 MMsINC code: MMs00547106
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CCC(CC1)C)C1CCNCC1
InChI:   InChI=1/C12H22N2O/c1-10-4-8-14(9-5-10)12(15)11-2-6-13-7-3-11/h10-11,13H,2-9H2,1H3

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Potential Energy
Epot(MMFF94)=17.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -1.00229  SlogP: 1.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123772  Sterimol/B1: 2.64111  Sterimol/B2: 3.02831  Sterimol/B3: 4.25913
  Sterimol/B4: 4.73737  Sterimol/L: 13.3211 
 
 Surface and Volume Properties
  Accessible surface: 432.971  Positive charged surface: 358.343  Negative charged surface: 74.6282  Volume: 225.5
  Hydrophobic surface: 359.047  Hydrophilic surface: 73.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00547107
CHEMBLOCK-ZINC04287451