MMsINC Database Search


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MMsINC code: MMs02708311

Type: Neutral
Formula: C₁₇H₂₀ClNO

SMILES:

Clc1cc(NCc2ccc(cc2)C(C)C)ccc1OC

InChI:

InChI=1/C17H20ClNO/c1-12(2)14-6-4-13(5-7-14)11-19-15-8-9-17(20-3)16(18)10-15/h4-10,12,19H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2809 kcal/mol

Physical Properties
Molecular Weight: 289.806 g/mol	logS: -5.23827	SlogP: 5.3505	Reactive groups: 0

Topological Properties
Globularity: 0.0397191	Sterimol/B1: 3.08095	Sterimol/B2: 4.28961	Sterimol/B3: 4.33176
Sterimol/B4: 4.5976	Sterimol/L: 18.5933

Surface and Volume Properties
Accessible surface: 568.006	Positive charged surface: 354.765	Negative charged surface: 213.242	Volume: 292
Hydrophobic surface: 504.688	Hydrophilic surface: 63.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.