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MMsINC code: MMs01685500

Type: Tautomer
Formula: C₂₁H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)Cc1ccc(cc1)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C21H19N5O3/c1-24-18-17(20(28)25(2)21(24)29)26(13-22-18)12-14-8-10-15(11-9-14)19(27)23-16-6-4-3-5-7-16/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)=51.8181 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -4.42622	SlogP: 3.0919	Reactive groups: 0

Topological Properties
Globularity: 0.0797351	Sterimol/B1: 2.34521	Sterimol/B2: 4.62851	Sterimol/B3: 5.95624
Sterimol/B4: 6.22476	Sterimol/L: 18.2936

Surface and Volume Properties
Accessible surface: 643.067	Positive charged surface: 430.593	Negative charged surface: 212.475	Volume: 360.375
Hydrophobic surface: 515.34	Hydrophilic surface: 127.727

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:

MMs01685499
ENAMINE-ZINC06607789