MMsINC Database Search


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MMsINC code: MMs02328882

Type: Neutral
Formula: C₂₁H₃₂ClNO

SMILES:

Clc1ccc(cc1)C(O)(C(CN1CCCCC1)C)C1CCCCC1

InChI:

InChI=1/C21H32ClNO/c1-17(16-23-14-6-3-7-15-23)21(24,18-8-4-2-5-9-18)19-10-12-20(22)13-11-19/h10-13,17-18,24H,2-9,14-16H2,1H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3571 kcal/mol

Physical Properties
Molecular Weight: 349.946 g/mol	logS: -5.12014	SlogP: 5.5414	Reactive groups: 0

Topological Properties
Globularity: 0.115171	Sterimol/B1: 1.969	Sterimol/B2: 5.22952	Sterimol/B3: 5.33946
Sterimol/B4: 8.25453	Sterimol/L: 14.8451

Surface and Volume Properties
Accessible surface: 599.161	Positive charged surface: 407.822	Negative charged surface: 191.34	Volume: 358.875
Hydrophobic surface: 563.581	Hydrophilic surface: 35.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02328883
NCID-ZINC01698617