MMsINC Database Search


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MMsINC code: MMs00853281

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C17H19ClN2O2/c1-10-15(12(3)21)11(2)20-16(10)17(22)19-9-8-13-4-6-14(18)7-5-13/h4-7,20H,8-9H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3442 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.47694	SlogP: 3.46001	Reactive groups: 0

Topological Properties
Globularity: 0.0467881	Sterimol/B1: 1.969	Sterimol/B2: 3.12319	Sterimol/B3: 4.14331
Sterimol/B4: 7.22746	Sterimol/L: 19.2729

Surface and Volume Properties
Accessible surface: 588.615	Positive charged surface: 316.852	Negative charged surface: 271.763	Volume: 305.5
Hydrophobic surface: 487.492	Hydrophilic surface: 101.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.