MMsINC Database Search


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MMsINC code: MMs03042840

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1cnccc1-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C19H20ClN3O2/c1-11-5-6-14(19(24)25)16-13(4-2-3-8-21)18(23-17(11)16)12-7-9-22-10-15(12)20/h5-7,9-10,23H,2-4,8,21H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.557 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -3.80591	SlogP: 4.17129	Reactive groups: 0

Topological Properties
Globularity: 0.147185	Sterimol/B1: 2.57102	Sterimol/B2: 5.81958	Sterimol/B3: 6.04227
Sterimol/B4: 6.29549	Sterimol/L: 14.7246

Surface and Volume Properties
Accessible surface: 592.05	Positive charged surface: 394.992	Negative charged surface: 193.15	Volume: 333.125
Hydrophobic surface: 427.049	Hydrophilic surface: 165.001

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.