MMsINC Database Search


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

MMsINC code: MMs01897950

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O\N=C(\C)/c1cc2c3cc(ccc3n(c2cc1)C(C)C)/C(=N/O)/C

InChI:

InChI=1/C19H21N3O2/c1-11(2)22-18-7-5-14(12(3)20-23)9-16(18)17-10-15(13(4)21-24)6-8-19(17)22/h5-11,23-24H,1-4H3/b20-12-,21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.36 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.32487	SlogP: 4.8673	Reactive groups: 0

Topological Properties
Globularity: 0.0577257	Sterimol/B1: 2.37574	Sterimol/B2: 2.5744	Sterimol/B3: 4.87006
Sterimol/B4: 10.3715	Sterimol/L: 15.1659

Surface and Volume Properties
Accessible surface: 588.408	Positive charged surface: 351.203	Negative charged surface: 225.647	Volume: 322.375
Hydrophobic surface: 396.984	Hydrophilic surface: 191.424

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.