MMsINC Database Search


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MMsINC code: MMs02215992

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ccccc1NC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C16H17ClN2O/c1-12(2)19(13-8-4-3-5-9-13)16(20)18-15-11-7-6-10-14(15)17/h3-12H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.169 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.53477	SlogP: 4.7869	Reactive groups: 0

Topological Properties
Globularity: 0.0581625	Sterimol/B1: 2.3325	Sterimol/B2: 2.55566	Sterimol/B3: 4.84624
Sterimol/B4: 7.58632	Sterimol/L: 14.4987

Surface and Volume Properties
Accessible surface: 501.212	Positive charged surface: 259.187	Negative charged surface: 242.025	Volume: 277.25
Hydrophobic surface: 453.28	Hydrophilic surface: 47.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.