MMsINC Database Search


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MMsINC code: MMs00729601

Type: Neutral
Formula: C₁₇H₂₀ClNO₂

SMILES:

Clc1cc(NCc2cc(OC)c(OCCC)cc2)ccc1

InChI:

InChI=1/C17H20ClNO2/c1-3-9-21-16-8-7-13(10-17(16)20-2)12-19-15-6-4-5-14(18)11-15/h4-8,10-11,19H,3,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3702 kcal/mol

Physical Properties
Molecular Weight: 305.805 g/mol	logS: -4.31327	SlogP: 5.0159	Reactive groups: 0

Topological Properties
Globularity: 0.0557971	Sterimol/B1: 2.21671	Sterimol/B2: 3.71545	Sterimol/B3: 4.5883
Sterimol/B4: 7.82834	Sterimol/L: 18.5315

Surface and Volume Properties
Accessible surface: 596.733	Positive charged surface: 379.633	Negative charged surface: 217.1	Volume: 303
Hydrophobic surface: 540.137	Hydrophilic surface: 56.596

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.