MMsINC Database Search


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MMsINC code: MMs00698396

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CCCNC(=O)C)cccc2

InChI:

InChI=1/C19H20ClN3O/c1-14(24)21-12-6-11-19-22-17-9-4-5-10-18(17)23(19)13-15-7-2-3-8-16(15)20/h2-5,7-10H,6,11-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.036 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -4.44933	SlogP: 4.07307	Reactive groups: 0

Topological Properties
Globularity: 0.081582	Sterimol/B1: 2.85159	Sterimol/B2: 4.3956	Sterimol/B3: 5.32404
Sterimol/B4: 7.0723	Sterimol/L: 15.7011

Surface and Volume Properties
Accessible surface: 588.168	Positive charged surface: 341.368	Negative charged surface: 246.8	Volume: 327.375
Hydrophobic surface: 496.424	Hydrophilic surface: 91.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.