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MMsINC code: MMs01068180

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1cc(NC(=O)CN2CCN(CC2)c2ncccc2)cc(OC)c1

InChI:

InChI=1/C19H24N4O3/c1-25-16-11-15(12-17(13-16)26-2)21-19(24)14-22-7-9-23(10-8-22)18-5-3-4-6-20-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.441 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -2.50933	SlogP: 1.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0504311	Sterimol/B1: 2.37841	Sterimol/B2: 4.15403	Sterimol/B3: 4.67226
Sterimol/B4: 5.5921	Sterimol/L: 19.7965

Surface and Volume Properties
Accessible surface: 645.348	Positive charged surface: 518.869	Negative charged surface: 126.479	Volume: 345.125
Hydrophobic surface: 562.956	Hydrophilic surface: 82.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01068181
CHEMDIV-ZINC06950035