MMsINC Database Search


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

MMsINC code: MMs01829919

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(\N=C(/Nc1ccccc1)\Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N5O/c1-14-9-11-17(12-10-14)19(27)25-21(24-18-7-5-4-6-8-18)26-20-22-15(2)13-16(3)23-20/h4-13H,1-3H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6265 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -6.10733	SlogP: 4.12226	Reactive groups: 0

Topological Properties
Globularity: 0.0362229	Sterimol/B1: 3.26708	Sterimol/B2: 3.35803	Sterimol/B3: 4.5141
Sterimol/B4: 8.51224	Sterimol/L: 16.7023

Surface and Volume Properties
Accessible surface: 639.836	Positive charged surface: 384.752	Negative charged surface: 255.084	Volume: 353.625
Hydrophobic surface: 559.048	Hydrophilic surface: 80.788

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.