MMsINC Database Search


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MMsINC code: MMs02221925

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5148 kcal/mol

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

Topological Properties
Globularity: 0.0322227	Sterimol/B1: 3.18712	Sterimol/B2: 3.22461	Sterimol/B3: 3.97103
Sterimol/B4: 4.05905	Sterimol/L: 19.493

Surface and Volume Properties
Accessible surface: 550.411	Positive charged surface: 353.538	Negative charged surface: 196.873	Volume: 270
Hydrophobic surface: 491.854	Hydrophilic surface: 58.557

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

MMs02221926
NCID-ZINC01559071