MMsINC Database Search


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MMsINC code: MMs03514061

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(C(CC)C)C(CC)C

InChI:

InChI=1/C17H24ClNO/c1-5-13(3)19(14(4)6-2)17(20)12-9-15-7-10-16(18)11-8-15/h7-14H,5-6H2,1-4H3/b12-9+/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3682 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -4.37751	SlogP: 4.7788	Reactive groups: 0

Topological Properties
Globularity: 0.144248	Sterimol/B1: 2.33359	Sterimol/B2: 2.75173	Sterimol/B3: 4.99538
Sterimol/B4: 7.43518	Sterimol/L: 15.6661

Surface and Volume Properties
Accessible surface: 540.316	Positive charged surface: 288.871	Negative charged surface: 251.445	Volume: 302.75
Hydrophobic surface: 447.584	Hydrophilic surface: 92.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.