MMsINC Database Search


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MMsINC code: MMs00135569

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

Clc1cc(ccc1C(=O)N1C(CCCC1C)C)C

InChI:

InChI=1/C15H20ClNO/c1-10-7-8-13(14(16)9-10)15(18)17-11(2)5-4-6-12(17)3/h7-9,11-12H,4-6H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.883 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -4.0418	SlogP: 4.05152	Reactive groups: 0

Topological Properties
Globularity: 0.125929	Sterimol/B1: 3.67552	Sterimol/B2: 4.27895	Sterimol/B3: 4.49571
Sterimol/B4: 4.69488	Sterimol/L: 13.286

Surface and Volume Properties
Accessible surface: 465.764	Positive charged surface: 293.588	Negative charged surface: 172.176	Volume: 259.75
Hydrophobic surface: 423.253	Hydrophilic surface: 42.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.