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MMsINC code: MMs03956234

Type: Neutral
Formula: C₁₉H₃₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCC(=O)NCCN(CC)CC

InChI:

InChI=1/C19H30ClN3O2/c1-3-23(4-2)15-14-22-19(25)7-5-6-18(24)21-13-12-16-8-10-17(20)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4881 kcal/mol

Physical Properties
Molecular Weight: 367.921 g/mol	logS: -3.01726	SlogP: 2.62697	Reactive groups: 0

Topological Properties
Globularity: 0.0225784	Sterimol/B1: 2.46935	Sterimol/B2: 3.4806	Sterimol/B3: 3.74296
Sterimol/B4: 6.22799	Sterimol/L: 24.2354

Surface and Volume Properties
Accessible surface: 730.534	Positive charged surface: 489.722	Negative charged surface: 240.812	Volume: 373.125
Hydrophobic surface: 588.002	Hydrophilic surface: 142.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03956235
VITASM-ZINC04680859