MMsINC Database Search


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MMsINC code: MMs00330964

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CNC(=O)CCC)cccc2

InChI:

InChI=1/C19H20ClN3O/c1-2-7-19(24)21-12-18-22-16-10-5-6-11-17(16)23(18)13-14-8-3-4-9-15(14)20/h3-6,8-11H,2,7,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.294 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -4.90308	SlogP: 4.6871	Reactive groups: 0

Topological Properties
Globularity: 0.0831627	Sterimol/B1: 2.95488	Sterimol/B2: 4.56517	Sterimol/B3: 5.18272
Sterimol/B4: 7.13486	Sterimol/L: 15.8097

Surface and Volume Properties
Accessible surface: 586.923	Positive charged surface: 346.393	Negative charged surface: 240.53	Volume: 328.125
Hydrophobic surface: 482.291	Hydrophilic surface: 104.632

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.