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MMsINC code: MMs00093669

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(CN(CC)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O/c1-3-16(4-2)10-14(17)12-9-15-13-8-6-5-7-11(12)13/h5-9,15H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1627 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.532	SlogP: 2.6924	Reactive groups: 0

Topological Properties
Globularity: 0.0724965	Sterimol/B1: 2.33595	Sterimol/B2: 2.49573	Sterimol/B3: 4.83086
Sterimol/B4: 5.92618	Sterimol/L: 13.8857

Surface and Volume Properties
Accessible surface: 474.96	Positive charged surface: 303.116	Negative charged surface: 166.62	Volume: 241.5
Hydrophobic surface: 362.233	Hydrophilic surface: 112.727

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

MMs00093670
ASINEX-ZINC00217286