MMsINC Database Search


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

MMsINC code: MMs02008178

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C(C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)C)c1ccccc1

InChI:

InChI=1/C21H18N4O2/c1-15(27-18-9-3-2-4-10-18)20(26)23-17-8-5-7-16(13-17)19-14-25-12-6-11-22-21(25)24-19/h2-15H,1H3,(H,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.675 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.8323	SlogP: 4.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0341901	Sterimol/B1: 2.01357	Sterimol/B2: 5.14188	Sterimol/B3: 5.5352
Sterimol/B4: 6.42291	Sterimol/L: 19.4722

Surface and Volume Properties
Accessible surface: 642.963	Positive charged surface: 372.851	Negative charged surface: 270.112	Volume: 343.875
Hydrophobic surface: 491.816	Hydrophilic surface: 151.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.