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MMsINC code: MMs03046373

Type: Neutral
Formula: C₁₉H₁₉ClN₄O

SMILES:

Clc1cc(-n2nc(c3CCCCNc23)-c2ccncc2)c(OC)cc1

InChI:

InChI=1/C19H19ClN4O/c1-25-17-6-5-14(20)12-16(17)24-19-15(4-2-3-9-22-19)18(23-24)13-7-10-21-11-8-13/h5-8,10-12,22H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.279 kcal/mol

Physical Properties
Molecular Weight: 354.841 g/mol	logS: -4.15563	SlogP: 4.34447	Reactive groups: 0

Topological Properties
Globularity: 0.057527	Sterimol/B1: 2.87381	Sterimol/B2: 2.94827	Sterimol/B3: 3.38297
Sterimol/B4: 9.47934	Sterimol/L: 14.4051

Surface and Volume Properties
Accessible surface: 591.783	Positive charged surface: 399.933	Negative charged surface: 191.85	Volume: 329.375
Hydrophobic surface: 541.437	Hydrophilic surface: 50.346

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: no related molecules available.