MMsINC Database Search


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MMsINC code: MMs02672940

Type: Neutral
Formula: C₁₄H₁₇ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)N(CC=C)CC=C)cc1

InChI:

InChI=1/C14H17ClN2O/c1-4-8-17(9-5-2)14(18)16-13-7-6-12(15)10-11(13)3/h4-7,10H,1-2,8-9H2,3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9019 kcal/mol

Physical Properties
Molecular Weight: 264.756 g/mol	logS: -3.20942	SlogP: 3.85432	Reactive groups: 0

Topological Properties
Globularity: 0.137527	Sterimol/B1: 2.29368	Sterimol/B2: 3.10691	Sterimol/B3: 5.24024
Sterimol/B4: 5.63987	Sterimol/L: 14.9151

Surface and Volume Properties
Accessible surface: 512.274	Positive charged surface: 270.007	Negative charged surface: 242.267	Volume: 261.125
Hydrophobic surface: 386.407	Hydrophilic surface: 125.867

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.