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MMsINC code: MMs01676898

Type: Tautomer
Formula: C₂₁H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C21H19N5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6786 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -5.11114	SlogP: 3.097	Reactive groups: 0

Topological Properties
Globularity: 0.0650724	Sterimol/B1: 2.27828	Sterimol/B2: 4.11509	Sterimol/B3: 5.82866
Sterimol/B4: 6.45363	Sterimol/L: 18.9559

Surface and Volume Properties
Accessible surface: 648.536	Positive charged surface: 424.53	Negative charged surface: 213.436	Volume: 360.625
Hydrophobic surface: 525.715	Hydrophilic surface: 122.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01676897
ENAMINE-ZINC06581291