MMsINC Database Search


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MMsINC code: MMs02903870

Type: Neutral
Formula: C₁₃H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)CCCCCN

InChI:

InChI=1/C13H19ClN2O/c14-12-7-5-11(6-8-12)10-16-13(17)4-2-1-3-9-15/h5-8H,1-4,9-10,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7013 kcal/mol

Physical Properties
Molecular Weight: 254.761 g/mol	logS: -2.44389	SlogP: 2.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0444838	Sterimol/B1: 2.42265	Sterimol/B2: 3.05735	Sterimol/B3: 4.03914
Sterimol/B4: 4.81911	Sterimol/L: 19.1214

Surface and Volume Properties
Accessible surface: 536.873	Positive charged surface: 351.552	Negative charged surface: 185.321	Volume: 256.125
Hydrophobic surface: 417.456	Hydrophilic surface: 119.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02903871
PUBCHEM-ZINC02579079