MMsINC Database Search


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MMsINC code: MMs03158896

Type: Neutral
Formula: C₁₃H₁₅ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCCC

InChI:

InChI=1/C13H15ClN2O/c1-2-3-6-15-13(17)12-8-9-7-10(14)4-5-11(9)16-12/h4-5,7-8,16H,2-3,6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5636 kcal/mol

Physical Properties
Molecular Weight: 250.729 g/mol	logS: -3.75232	SlogP: 3.3512	Reactive groups: 0

Topological Properties
Globularity: 0.0114849	Sterimol/B1: 2.3759	Sterimol/B2: 2.3761	Sterimol/B3: 3.24542
Sterimol/B4: 5.16859	Sterimol/L: 17.9168

Surface and Volume Properties
Accessible surface: 491.641	Positive charged surface: 274.469	Negative charged surface: 211.783	Volume: 239.75
Hydrophobic surface: 397.217	Hydrophilic surface: 94.424

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.