MMsINC Database Search


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

MMsINC code: MMs03287659

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O1N=C(N2c3c(cccc3)C(C)(C)C12C)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-17(2)14-11-7-8-12-15(14)20-16(19-21-18(17,20)3)13-9-5-4-6-10-13/h4-12H,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.471 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.59585	SlogP: 3.8924	Reactive groups: 0

Topological Properties
Globularity: 0.132561	Sterimol/B1: 3.25251	Sterimol/B2: 3.29209	Sterimol/B3: 4.39036
Sterimol/B4: 6.73305	Sterimol/L: 13.5047

Surface and Volume Properties
Accessible surface: 488.36	Positive charged surface: 269.116	Negative charged surface: 219.245	Volume: 281.875
Hydrophobic surface: 408.244	Hydrophilic surface: 80.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.