MMsINC Database Search


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MMsINC code: MMs01653904

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1cc(C(=O)NCCCN2CCCC2=O)c(OC)cc1

InChI:

InChI=1/C15H19ClN2O3/c1-21-13-6-5-11(16)10-12(13)15(20)17-7-3-9-18-8-2-4-14(18)19/h5-6,10H,2-4,7-9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0488 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -2.81656	SlogP: 2.0909	Reactive groups: 0

Topological Properties
Globularity: 0.0332895	Sterimol/B1: 2.57297	Sterimol/B2: 3.30393	Sterimol/B3: 4.10231
Sterimol/B4: 8.23228	Sterimol/L: 16.4568

Surface and Volume Properties
Accessible surface: 574.871	Positive charged surface: 377.842	Negative charged surface: 197.029	Volume: 290.5
Hydrophobic surface: 493.012	Hydrophilic surface: 81.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.