MMsINC Database Search


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MMsINC code: MMs02403497

Type: Neutral
Formula: C₁₉H₂₉Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OCCCCC)=O

InChI:

InChI=1/C19H29Cl2NO2/c1-2-3-4-16-24-19(23)7-5-6-17-8-10-18(11-9-17)22(14-12-20)15-13-21/h8-11H,2-7,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0384 kcal/mol

Physical Properties
Molecular Weight: 374.352 g/mol	logS: -5.24261	SlogP: 5.02667	Reactive groups: 1

Topological Properties
Globularity: 0.036806	Sterimol/B1: 3.54845	Sterimol/B2: 4.83601	Sterimol/B3: 5.12225
Sterimol/B4: 5.2619	Sterimol/L: 22.6701

Surface and Volume Properties
Accessible surface: 718.508	Positive charged surface: 441.548	Negative charged surface: 276.96	Volume: 374
Hydrophobic surface: 501.34	Hydrophilic surface: 217.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.