MMsINC Database Search


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MMsINC code: MMs01625057

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H17ClN2O/c1-12-10-14(19)7-8-16(12)21-18(22)9-6-13-11-20-17-5-3-2-4-15(13)17/h2-5,7-8,10-11,20H,6,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0796 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.48292	SlogP: 4.70099	Reactive groups: 0

Topological Properties
Globularity: 0.0743014	Sterimol/B1: 2.13393	Sterimol/B2: 2.53787	Sterimol/B3: 5.19162
Sterimol/B4: 6.04534	Sterimol/L: 17.8642

Surface and Volume Properties
Accessible surface: 568.699	Positive charged surface: 305.309	Negative charged surface: 258.75	Volume: 299.5
Hydrophobic surface: 489.527	Hydrophilic surface: 79.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.