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MMsINC code: MMs01554755

Type: Tautomer
Formula: C₂₀H₂₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N(Cc1ccccc1)C(C)(C)C)C

InChI:

InChI=1/C20H25N5O3/c1-20(2,3)25(11-14-9-7-6-8-10-14)15(26)12-24-13-21-17-16(24)18(27)23(5)19(28)22(17)4/h6-10,13H,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.478 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -3.50444	SlogP: 2.885	Reactive groups: 0

Topological Properties
Globularity: 0.169954	Sterimol/B1: 3.61935	Sterimol/B2: 3.97118	Sterimol/B3: 4.62189
Sterimol/B4: 7.95461	Sterimol/L: 14.3404

Surface and Volume Properties
Accessible surface: 604.414	Positive charged surface: 437.426	Negative charged surface: 166.987	Volume: 365.875
Hydrophobic surface: 463.239	Hydrophilic surface: 141.175

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01554754
ENAMINE-ZINC04829779