MMsINC Database Search


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MMsINC code: MMs00335998

Type: Neutral
Formula: C₁₆H₁₉ClN₂O

SMILES:

Clc1nc2c(cc1CNC1CCCC1)cc(OC)cc2

InChI:

InChI=1/C16H19ClN2O/c1-20-14-6-7-15-11(9-14)8-12(16(17)19-15)10-18-13-4-2-3-5-13/h6-9,13,18H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.074 kcal/mol

Physical Properties
Molecular Weight: 290.794 g/mol	logS: -3.76577	SlogP: 4.1954	Reactive groups: 0

Topological Properties
Globularity: 0.0385743	Sterimol/B1: 2.51276	Sterimol/B2: 3.05213	Sterimol/B3: 3.78716
Sterimol/B4: 6.58083	Sterimol/L: 17.1145

Surface and Volume Properties
Accessible surface: 540.455	Positive charged surface: 358.474	Negative charged surface: 176.016	Volume: 282.625
Hydrophobic surface: 486.288	Hydrophilic surface: 54.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00335999
ASINEX-ZINC04436372