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MMsINC code: MMs01792233

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C(=O)c1c2c([nH]c1CCCNC)cccc2)C

InChI:

InChI=1/C14H18N2O2/c1-15-9-5-8-12-13(14(17)18-2)10-6-3-4-7-11(10)16-12/h3-4,6-7,15-16H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8268 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.21317	SlogP: 2.10647	Reactive groups: 0

Topological Properties
Globularity: 0.0587498	Sterimol/B1: 2.38795	Sterimol/B2: 3.98508	Sterimol/B3: 4.03912
Sterimol/B4: 6.54421	Sterimol/L: 14.95

Surface and Volume Properties
Accessible surface: 502.91	Positive charged surface: 370.6	Negative charged surface: 127.209	Volume: 250
Hydrophobic surface: 420.918	Hydrophilic surface: 81.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01792234
IBS-ZINC02129164