MMsINC Database Search


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MMsINC code: MMs00628493

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-2-24-18-9-3-15(4-10-18)19(23)22-13-11-21(12-14-22)17-7-5-16(20)6-8-17/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.234 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.40749	SlogP: 3.7011	Reactive groups: 0

Topological Properties
Globularity: 0.0596142	Sterimol/B1: 3.24789	Sterimol/B2: 3.68155	Sterimol/B3: 3.88709
Sterimol/B4: 7.20355	Sterimol/L: 18.8359

Surface and Volume Properties
Accessible surface: 611.263	Positive charged surface: 366.947	Negative charged surface: 244.315	Volume: 329.75
Hydrophobic surface: 534.728	Hydrophilic surface: 76.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.