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NCID-ZINC00035387

MMsINC code: MMs02213151

Type: Neutral
Formula: C18H26N2O
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)c1cccnc1
InChI:   InChI=1/C18H26N2O/c21-18(15-8-7-13-19-14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=320.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -3.10916  SlogP: 4.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167643  Sterimol/B1: 2.55921  Sterimol/B2: 3.76648  Sterimol/B3: 3.79442
  Sterimol/B4: 8.22025  Sterimol/L: 13.0321 
 
 Surface and Volume Properties
  Accessible surface: 507.633  Positive charged surface: 380.83  Negative charged surface: 126.803  Volume: 293.125
  Hydrophobic surface: 482.218  Hydrophilic surface: 25.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.