MMsINC Database Search


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MMsINC code: MMs00744438

Type: Neutral
Formula: C₂₁H₂₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H23Cl2NO2/c1-15(26-20-8-7-18(22)14-19(20)23)21(25)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-8,14-15,17H,9-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5654 kcal/mol

Physical Properties
Molecular Weight: 392.326 g/mol	logS: -6.06916	SlogP: 5.24197	Reactive groups: 0

Topological Properties
Globularity: 0.0506969	Sterimol/B1: 2.26211	Sterimol/B2: 4.76009	Sterimol/B3: 5.03777
Sterimol/B4: 5.16075	Sterimol/L: 18.2604

Surface and Volume Properties
Accessible surface: 644.901	Positive charged surface: 335.434	Negative charged surface: 309.468	Volume: 368.875
Hydrophobic surface: 596.05	Hydrophilic surface: 48.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.