MMsINC Database Search


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MMsINC code: MMs01371352

Type: Neutral
Formula: C₁₆H₁₆ClFN₂O

SMILES:

Clc1ccccc1NC(=O)CN(Cc1cc(F)ccc1)C

InChI:

InChI=1/C16H16ClFN2O/c1-20(10-12-5-4-6-13(18)9-12)11-16(21)19-15-8-3-2-7-14(15)17/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1589 kcal/mol

Physical Properties
Molecular Weight: 306.768 g/mol	logS: -4.28203	SlogP: 3.816	Reactive groups: 0

Topological Properties
Globularity: 0.0646982	Sterimol/B1: 2.31851	Sterimol/B2: 3.94612	Sterimol/B3: 4.99122
Sterimol/B4: 5.12318	Sterimol/L: 16.494

Surface and Volume Properties
Accessible surface: 541.621	Positive charged surface: 299.316	Negative charged surface: 242.305	Volume: 282.625
Hydrophobic surface: 505.617	Hydrophilic surface: 36.004

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

MMs01371353
ENAMINE-ZINC03323135