MMsINC Database Search


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

MMsINC code: MMs00228063

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(N1c2c(CC1C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO/c1-14-13-16-8-3-5-12-19(16)21(14)20(22)18-11-6-9-15-7-2-4-10-17(15)18/h2-12,14H,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0529 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.63784	SlogP: 4.43117	Reactive groups: 0

Topological Properties
Globularity: 0.089644	Sterimol/B1: 2.20338	Sterimol/B2: 3.10144	Sterimol/B3: 4.97816
Sterimol/B4: 6.30415	Sterimol/L: 14.9552

Surface and Volume Properties
Accessible surface: 514.475	Positive charged surface: 289.566	Negative charged surface: 216.494	Volume: 289.875
Hydrophobic surface: 481.71	Hydrophilic surface: 32.765

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.