MMsINC Database Search


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MMsINC code: MMs02221923

Type: Neutral
Formula: C₁₅H₂₂ClN

SMILES:

Clc1ccc(cc1)CC1NC1CCCCCC

InChI:

InChI=1/C15H22ClN/c1-2-3-4-5-6-14-15(17-14)11-12-7-9-13(16)10-8-12/h7-10,14-15,17H,2-6,11H2,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3887 kcal/mol

Physical Properties
Molecular Weight: 251.801 g/mol	logS: -4.65984	SlogP: 4.19327	Reactive groups: 1

Topological Properties
Globularity: 0.0454423	Sterimol/B1: 2.94786	Sterimol/B2: 3.42784	Sterimol/B3: 4.05117
Sterimol/B4: 4.42642	Sterimol/L: 19.3324

Surface and Volume Properties
Accessible surface: 538.642	Positive charged surface: 332.943	Negative charged surface: 205.699	Volume: 272.875
Hydrophobic surface: 481.755	Hydrophilic surface: 56.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02221924
NCID-ZINC01559070