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MMsINC code: MMs01439447

Type: Tautomer
Formula: C₂₂H₂₄N₄O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N4O3/c27-20(15-26-22(29)19-9-5-4-8-18(19)21(28)24-26)23-17-10-12-25(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.07 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.22265	SlogP: 1.8344	Reactive groups: 0

Topological Properties
Globularity: 0.0477749	Sterimol/B1: 2.52283	Sterimol/B2: 3.2911	Sterimol/B3: 4.08234
Sterimol/B4: 7.86288	Sterimol/L: 19.2826

Surface and Volume Properties
Accessible surface: 678.906	Positive charged surface: 435.654	Negative charged surface: 243.252	Volume: 372.375
Hydrophobic surface: 532.631	Hydrophilic surface: 146.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01439446
ENAMINE-ZINC03434143