MMsINC Database Search


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

MMsINC code: MMs01232740

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13-6-5-7-14(12-13)19-18(23)16-10-11-17(22)21(20-16)15-8-3-2-4-9-15/h2-9,12H,10-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.489 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.40205	SlogP: 3.11652	Reactive groups: 0

Topological Properties
Globularity: 0.0540525	Sterimol/B1: 2.84335	Sterimol/B2: 3.32079	Sterimol/B3: 4.16779
Sterimol/B4: 7.33744	Sterimol/L: 15.912

Surface and Volume Properties
Accessible surface: 575.614	Positive charged surface: 336.852	Negative charged surface: 238.763	Volume: 296.25
Hydrophobic surface: 494.672	Hydrophilic surface: 80.942

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.