MMsINC Database Search


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MMsINC code: MMs02210766

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C16H17ClN2O/c1-2-3-4-12-5-7-13(8-6-12)16(20)19-15-10-9-14(17)11-18-15/h5-11H,2-4H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0536 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -5.16186	SlogP: 4.32987	Reactive groups: 0

Topological Properties
Globularity: 0.0347596	Sterimol/B1: 2.18529	Sterimol/B2: 3.27038	Sterimol/B3: 4.63184
Sterimol/B4: 4.72307	Sterimol/L: 19.6258

Surface and Volume Properties
Accessible surface: 554.552	Positive charged surface: 322.838	Negative charged surface: 231.715	Volume: 280.375
Hydrophobic surface: 476.151	Hydrophilic surface: 78.401

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: no related molecules available.