MMsINC Database Search


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MMsINC code: MMs00756219

Type: Neutral
Formula: C₂₀H₂₅ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)Cc2ccc(OC)c(C)c2C)ccc1

InChI:

InChI=1/C20H25ClN2O/c1-15-16(2)20(24-3)8-7-17(15)14-22-9-11-23(12-10-22)19-6-4-5-18(21)13-19/h4-8,13H,9-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.481 kcal/mol

Physical Properties
Molecular Weight: 344.886 g/mol	logS: -4.54598	SlogP: 4.55404	Reactive groups: 0

Topological Properties
Globularity: 0.110991	Sterimol/B1: 2.0996	Sterimol/B2: 3.5862	Sterimol/B3: 4.777
Sterimol/B4: 7.06098	Sterimol/L: 17.1707

Surface and Volume Properties
Accessible surface: 602.92	Positive charged surface: 404.869	Negative charged surface: 198.05	Volume: 346.125
Hydrophobic surface: 582.216	Hydrophilic surface: 20.704

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

MMs00756220
CHEMBRIDGE-ZINC03879704