MMsINC Database Search


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MMsINC code: MMs01740675

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(OC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C17H15ClN2O/c1-11(2)21-17-14-5-3-4-6-15(14)19-16(20-17)12-7-9-13(18)10-8-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.88 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -6.57043	SlogP: 4.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0489249	Sterimol/B1: 2.02096	Sterimol/B2: 2.90383	Sterimol/B3: 4.6812
Sterimol/B4: 9.3627	Sterimol/L: 14.8216

Surface and Volume Properties
Accessible surface: 549.413	Positive charged surface: 280.748	Negative charged surface: 256.228	Volume: 286.625
Hydrophobic surface: 475.872	Hydrophilic surface: 73.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.