MMsINC Database Search


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MMsINC code: MMs03508928

Type: Neutral
Formula: C₂₁H₃₂ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(CCCCCC)CCCCCC

InChI:

InChI=1/C21H32ClNO/c1-3-5-7-9-17-23(18-10-8-6-4-2)21(24)16-13-19-11-14-20(22)15-12-19/h11-16H,3-10,17-18H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9779 kcal/mol

Physical Properties
Molecular Weight: 349.946 g/mol	logS: -6.81441	SlogP: 6.3424	Reactive groups: 0

Topological Properties
Globularity: 0.0492102	Sterimol/B1: 2.15883	Sterimol/B2: 3.13435	Sterimol/B3: 3.69353
Sterimol/B4: 12.7546	Sterimol/L: 19.6145

Surface and Volume Properties
Accessible surface: 715.621	Positive charged surface: 460.753	Negative charged surface: 254.867	Volume: 383.25
Hydrophobic surface: 641.191	Hydrophilic surface: 74.43

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.