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MMsINC code: MMs01429990

Type: Tautomer
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1c2cc(NC(=O)C(N3CCN(CC3)c3ncccc3)C)ccc2OC1

InChI:

InChI=1/C19H22N4O3/c1-14(19(24)21-15-5-6-16-17(12-15)26-13-25-16)22-8-10-23(11-9-22)18-4-2-3-7-20-18/h2-7,12,14H,8-11,13H2,1H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.708 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -2.69088	SlogP: 1.9595	Reactive groups: 0

Topological Properties
Globularity: 0.0571085	Sterimol/B1: 2.12837	Sterimol/B2: 3.13512	Sterimol/B3: 4.01195
Sterimol/B4: 8.33102	Sterimol/L: 18.1344

Surface and Volume Properties
Accessible surface: 611.387	Positive charged surface: 442.144	Negative charged surface: 169.243	Volume: 335
Hydrophobic surface: 484.295	Hydrophilic surface: 127.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01429989
ENAMINE-ZINC03417740