MMsINC Database Search


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

MMsINC code: MMs02658592

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C1N(N(C)C(C)=C1Nc1cc(nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C21H20N4O/c1-14-13-19(17-11-7-8-12-18(17)22-14)23-20-15(2)24(3)25(21(20)26)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.658 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.5397	SlogP: 4.08022	Reactive groups: 0

Topological Properties
Globularity: 0.123998	Sterimol/B1: 2.14811	Sterimol/B2: 2.26917	Sterimol/B3: 6.45402
Sterimol/B4: 8.70552	Sterimol/L: 16.8512

Surface and Volume Properties
Accessible surface: 614.142	Positive charged surface: 371.563	Negative charged surface: 237.676	Volume: 339.625
Hydrophobic surface: 563.631	Hydrophilic surface: 50.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.