MMsINC Database Search


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MMsINC code: MMs00081157

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C18H19ClN2O/c1-14-5-2-3-8-17(14)18(22)21-11-9-20(10-12-21)16-7-4-6-15(19)13-16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.036 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -4.50382	SlogP: 3.61082	Reactive groups: 0

Topological Properties
Globularity: 0.108962	Sterimol/B1: 2.2903	Sterimol/B2: 2.52243	Sterimol/B3: 5.66433
Sterimol/B4: 6.25847	Sterimol/L: 15.3861

Surface and Volume Properties
Accessible surface: 545.974	Positive charged surface: 309.839	Negative charged surface: 236.135	Volume: 305.625
Hydrophobic surface: 510.548	Hydrophilic surface: 35.426

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.