MMsINC Database Search


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MMsINC code: MMs00608263

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)CC(C)c1ccccc1

InChI:

InChI=1/C17H18ClNO/c1-13(15-5-3-2-4-6-15)11-17(20)19-12-14-7-9-16(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8259 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.49181	SlogP: 4.4164	Reactive groups: 0

Topological Properties
Globularity: 0.0847923	Sterimol/B1: 2.10769	Sterimol/B2: 3.11449	Sterimol/B3: 4.32598
Sterimol/B4: 6.21036	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 557.885	Positive charged surface: 302.652	Negative charged surface: 255.233	Volume: 286.25
Hydrophobic surface: 494.303	Hydrophilic surface: 63.582

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

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.