MMsINC Database Search


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MMsINC code: MMs01015849

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccc(OCCCCn2c3c(nc2CC)cccc3)cc1

InChI:

InChI=1/C19H21ClN2O/c1-2-19-21-17-7-3-4-8-18(17)22(19)13-5-6-14-23-16-11-9-15(20)10-12-16/h3-4,7-12H,2,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1597 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.8752	SlogP: 5.37767	Reactive groups: 0

Topological Properties
Globularity: 0.0800745	Sterimol/B1: 2.50172	Sterimol/B2: 3.35475	Sterimol/B3: 4.5331
Sterimol/B4: 8.69495	Sterimol/L: 18.3314

Surface and Volume Properties
Accessible surface: 607.46	Positive charged surface: 350.973	Negative charged surface: 256.487	Volume: 326.75
Hydrophobic surface: 555.505	Hydrophilic surface: 51.955

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.