MMsINC Database Search


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MMsINC code: MMs03019847

Type: Neutral
Formula: C₁₄H₁₇ClN₂

SMILES:

Clc1ccccc1\N=C\1/N(CCC/1)C=C(C)C

InChI:

InChI=1/C14H17ClN2/c1-11(2)10-17-9-5-8-14(17)16-13-7-4-3-6-12(13)15/h3-4,6-7,10H,5,8-9H2,1-2H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.154 kcal/mol

Physical Properties
Molecular Weight: 248.757 g/mol	logS: -2.83945	SlogP: 4.3895	Reactive groups: 0

Topological Properties
Globularity: 0.188815	Sterimol/B1: 3.02472	Sterimol/B2: 3.97997	Sterimol/B3: 4.63116
Sterimol/B4: 7.14398	Sterimol/L: 11.7844

Surface and Volume Properties
Accessible surface: 452.772	Positive charged surface: 266.601	Negative charged surface: 186.171	Volume: 247.875
Hydrophobic surface: 435.089	Hydrophilic surface: 17.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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.