MMsINC Database Search


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MMsINC code: MMs02737969

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC(C)C

InChI:

InChI=1/C15H17ClN2O2/c1-9(2)8-17-15(19)13-10(3)20-18-14(13)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8027 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -4.35097	SlogP: 3.68922	Reactive groups: 0

Topological Properties
Globularity: 0.154977	Sterimol/B1: 2.47703	Sterimol/B2: 3.57889	Sterimol/B3: 4.95688
Sterimol/B4: 9.12062	Sterimol/L: 12.1997

Surface and Volume Properties
Accessible surface: 534.44	Positive charged surface: 280.955	Negative charged surface: 253.485	Volume: 278
Hydrophobic surface: 445.295	Hydrophilic surface: 89.145

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: no related molecules available.