MMsINC Database Search


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MMsINC code: MMs02877966

Type: Neutral
Formula: C₁₃H₁₉ClN₂O

SMILES:

Clc1ccc(NC(=O)N(CCCC)CC)cc1

InChI:

InChI=1/C13H19ClN2O/c1-3-5-10-16(4-2)13(17)15-12-8-6-11(14)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1539 kcal/mol

Physical Properties
Molecular Weight: 254.761 g/mol	logS: -3.4279	SlogP: 3.9939	Reactive groups: 0

Topological Properties
Globularity: 0.0970806	Sterimol/B1: 2.29679	Sterimol/B2: 2.88152	Sterimol/B3: 4.1921
Sterimol/B4: 7.63454	Sterimol/L: 15.8453

Surface and Volume Properties
Accessible surface: 508.715	Positive charged surface: 308.929	Negative charged surface: 199.786	Volume: 255.125
Hydrophobic surface: 437.46	Hydrophilic surface: 71.255

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.