MMsINC Database Search


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MMsINC code: MMs00626391

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2ccc(OC)cc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.163 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.24075	SlogP: 3.61942	Reactive groups: 0

Topological Properties
Globularity: 0.116222	Sterimol/B1: 2.41897	Sterimol/B2: 2.58605	Sterimol/B3: 6.4069
Sterimol/B4: 7.45014	Sterimol/L: 16.8263

Surface and Volume Properties
Accessible surface: 589.378	Positive charged surface: 370.138	Negative charged surface: 219.241	Volume: 330.5
Hydrophobic surface: 536.022	Hydrophilic surface: 53.356

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.