MMsINC Database Search


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

MMsINC code: MMs02650331

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(NC(C)c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO/c1-14(20-19(21)16-9-3-2-4-10-16)17-13-7-11-15-8-5-6-12-18(15)17/h2-14H,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9653 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.504	SlogP: 4.4263	Reactive groups: 0

Topological Properties
Globularity: 0.0627407	Sterimol/B1: 2.17644	Sterimol/B2: 2.9787	Sterimol/B3: 5.07544
Sterimol/B4: 6.3936	Sterimol/L: 16.0479

Surface and Volume Properties
Accessible surface: 528.55	Positive charged surface: 266.598	Negative charged surface: 251.604	Volume: 286.5
Hydrophobic surface: 478.145	Hydrophilic surface: 50.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.