MMsINC Database Search


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

MMsINC code: MMs00141307

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(cc(C)c(c2)C)c(C)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C18H18N2O2/c1-11-8-15-13(3)17(22-16(15)9-12(11)2)18(21)20-10-14-4-6-19-7-5-14/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5792 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.74733	SlogP: 3.94946	Reactive groups: 0

Topological Properties
Globularity: 0.0404599	Sterimol/B1: 3.61878	Sterimol/B2: 3.62704	Sterimol/B3: 4.9405
Sterimol/B4: 5.22	Sterimol/L: 16.2983

Surface and Volume Properties
Accessible surface: 559.838	Positive charged surface: 375.526	Negative charged surface: 178.405	Volume: 294.625
Hydrophobic surface: 490.588	Hydrophilic surface: 69.25

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.