MMsINC Database Search


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

MMsINC code: MMs00841893

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NCc1cccnc1)c1cc2ncn(c2cc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H18N4O/c1-15-4-2-6-18(10-15)25-14-24-19-11-17(7-8-20(19)25)21(26)23-13-16-5-3-9-22-12-16/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9389 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.65226	SlogP: 3.92532	Reactive groups: 0

Topological Properties
Globularity: 0.044121	Sterimol/B1: 2.56444	Sterimol/B2: 3.84914	Sterimol/B3: 4.79217
Sterimol/B4: 6.25413	Sterimol/L: 18.3695

Surface and Volume Properties
Accessible surface: 625.254	Positive charged surface: 389.428	Negative charged surface: 235.826	Volume: 337
Hydrophobic surface: 533.509	Hydrophilic surface: 91.745

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.