MMsINC Database Search


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MMsINC code: MMs00635231

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

Clc1ccccc1CNC(=O)CCC1CCCC1

InChI:

InChI=1/C15H20ClNO/c16-14-8-4-3-7-13(14)11-17-15(18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4974 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -4.94849	SlogP: 4.193	Reactive groups: 0

Topological Properties
Globularity: 0.0477196	Sterimol/B1: 2.19586	Sterimol/B2: 3.02802	Sterimol/B3: 4.51065
Sterimol/B4: 4.81258	Sterimol/L: 16.8124

Surface and Volume Properties
Accessible surface: 529.252	Positive charged surface: 335.67	Negative charged surface: 193.581	Volume: 266.125
Hydrophobic surface: 480.425	Hydrophilic surface: 48.827

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.