MMsINC Database Search


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MMsINC code: MMs01862775

Type: Neutral
Formula: C₁₈H₂₅ClN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)C(CCC)CCC)cc1

InChI:

InChI=1/C18H25ClN2O/c1-3-5-13(6-4-2)18(22)20-10-9-14-12-21-17-8-7-15(19)11-16(14)17/h7-8,11-13,21H,3-6,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3972 kcal/mol

Physical Properties
Molecular Weight: 320.864 g/mol	logS: -5.08845	SlogP: 4.69637	Reactive groups: 0

Topological Properties
Globularity: 0.0867356	Sterimol/B1: 1.969	Sterimol/B2: 3.69707	Sterimol/B3: 5.33939
Sterimol/B4: 8.98371	Sterimol/L: 16.2798

Surface and Volume Properties
Accessible surface: 624.843	Positive charged surface: 391.25	Negative charged surface: 228.171	Volume: 327
Hydrophobic surface: 504.412	Hydrophilic surface: 120.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.