MMsINC Database Search


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MMsINC code: MMs02674871

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)NC1CCCCC1

InChI:

InChI=1/C14H19ClN2O/c15-12-6-4-5-11(9-12)10-16-14(18)17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.8533 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -3.57766	SlogP: 3.7383	Reactive groups: 1

Topological Properties
Globularity: 0.0542334	Sterimol/B1: 2.50308	Sterimol/B2: 3.56563	Sterimol/B3: 3.69829
Sterimol/B4: 5.62954	Sterimol/L: 16.322

Surface and Volume Properties
Accessible surface: 519.873	Positive charged surface: 325.619	Negative charged surface: 194.254	Volume: 260.375
Hydrophobic surface: 453.674	Hydrophilic surface: 66.199

Pharmacophoric Properties
Hydrogen bond donors: 2	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.