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MMsINC code: MMs02647011

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NC1CCCC1)C

InChI:

InChI=1/C16H20N2O2/c1-12(19)17-15(11-13-7-3-2-4-8-13)16(20)18-14-9-5-6-10-14/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,17,19)(H,18,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5694 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.23823	SlogP: 2.2224	Reactive groups: 0

Topological Properties
Globularity: 0.154142	Sterimol/B1: 2.147	Sterimol/B2: 3.57451	Sterimol/B3: 3.73002
Sterimol/B4: 9.52974	Sterimol/L: 12.857

Surface and Volume Properties
Accessible surface: 512.065	Positive charged surface: 343.207	Negative charged surface: 168.858	Volume: 273.25
Hydrophobic surface: 450.05	Hydrophilic surface: 62.015

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: no related molecules available.