MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01743426

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-13-5-8-15(9-6-13)20(25)23-17-12-16(10-7-14(17)2)21-24-19-18(26-21)4-3-11-22-19/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5624 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -7.75641	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.0104732	Sterimol/B1: 2.4507	Sterimol/B2: 2.98314	Sterimol/B3: 3.6888
Sterimol/B4: 8.40548	Sterimol/L: 18.9542

Surface and Volume Properties
Accessible surface: 617.885	Positive charged surface: 364.376	Negative charged surface: 253.509	Volume: 330.25
Hydrophobic surface: 529.623	Hydrophilic surface: 88.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.