MMsINC Database Search


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MMsINC code: MMs01008524

Type: Neutral
Formula: C₂₃H₂₉Cl₂NO₂

SMILES:

Clc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccc(Cl)cc1)CCCC

InChI:

InChI=1/C23H29Cl2NO2/c1-2-3-12-23(27,19-6-10-21(25)11-7-19)22(17-26-13-15-28-16-14-26)18-4-8-20(24)9-5-18/h4-11,22,27H,2-3,12-17H2,1H3/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.269 kcal/mol

Physical Properties
Molecular Weight: 422.396 g/mol	logS: -6.0772	SlogP: 5.7987	Reactive groups: 0

Topological Properties
Globularity: 0.168603	Sterimol/B1: 3.18887	Sterimol/B2: 4.19941	Sterimol/B3: 4.26032
Sterimol/B4: 6.91584	Sterimol/L: 15.1569

Surface and Volume Properties
Accessible surface: 609.789	Positive charged surface: 368.753	Negative charged surface: 241.036	Volume: 400.125
Hydrophobic surface: 561.669	Hydrophilic surface: 48.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.