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MMsINC code: MMs01728734

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O1C=C(CN2CCN(CC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H18N2O2/c1-16-6-8-17(9-7-16)10-12-11-19-14-5-3-2-4-13(14)15(12)18/h2-5,11H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4878 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.436	SlogP: 1.393	Reactive groups: 1

Topological Properties
Globularity: 0.0778921	Sterimol/B1: 2.52809	Sterimol/B2: 2.65075	Sterimol/B3: 4.14402
Sterimol/B4: 6.02824	Sterimol/L: 15.096

Surface and Volume Properties
Accessible surface: 484.496	Positive charged surface: 351.225	Negative charged surface: 133.271	Volume: 254.625
Hydrophobic surface: 452.679	Hydrophilic surface: 31.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01728735
IBS-ZINC00044045