MMsINC Database Search


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MMsINC code: MMs00840392

Type: Neutral
Formula: C₁₉H₂₃ClN₂O

SMILES:

Clc1cc(NCc2ccccc2OC)ccc1N1CCCCC1

InChI:

InChI=1/C19H23ClN2O/c1-23-19-8-4-3-7-15(19)14-21-16-9-10-18(17(20)13-16)22-11-5-2-6-12-22/h3-4,7-10,13,21H,2,5-6,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.59 kcal/mol

Physical Properties
Molecular Weight: 330.859 g/mol	logS: -4.41547	SlogP: 5.2174	Reactive groups: 0

Topological Properties
Globularity: 0.0464396	Sterimol/B1: 2.36591	Sterimol/B2: 3.81908	Sterimol/B3: 4.80763
Sterimol/B4: 7.23611	Sterimol/L: 18.2673

Surface and Volume Properties
Accessible surface: 608.965	Positive charged surface: 416.456	Negative charged surface: 192.509	Volume: 330.75
Hydrophobic surface: 579.359	Hydrophilic surface: 29.606

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

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Ions/Tautomers related molecules: no related molecules available.