MMsINC Database Search


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MMsINC code: MMs02360613

Type: Neutral
Formula: C₂₁H₂₅Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OCc1ccccc1)=O

InChI:

InChI=1/C21H25Cl2NO2/c22-13-15-24(16-14-23)20-11-9-18(10-12-20)7-4-8-21(25)26-17-19-5-2-1-3-6-19/h1-3,5-6,9-12H,4,7-8,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9087 kcal/mol

Physical Properties
Molecular Weight: 394.342 g/mol	logS: -5.45109	SlogP: 5.30307	Reactive groups: 1

Topological Properties
Globularity: 0.0337931	Sterimol/B1: 3.60754	Sterimol/B2: 3.83997	Sterimol/B3: 5.1141
Sterimol/B4: 6.05362	Sterimol/L: 21.8145

Surface and Volume Properties
Accessible surface: 722.207	Positive charged surface: 391.705	Negative charged surface: 330.501	Volume: 384.5
Hydrophobic surface: 522.791	Hydrophilic surface: 199.416

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.