MMsINC Database Search


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

MMsINC code: MMs01242650

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NO/c22-20(18-14-8-3-9-15-18)21-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6304 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.06681	SlogP: 4.3015	Reactive groups: 0

Topological Properties
Globularity: 0.175588	Sterimol/B1: 2.38787	Sterimol/B2: 3.23674	Sterimol/B3: 4.88844
Sterimol/B4: 9.08753	Sterimol/L: 13.8516

Surface and Volume Properties
Accessible surface: 550.751	Positive charged surface: 284.898	Negative charged surface: 265.853	Volume: 298.5
Hydrophobic surface: 521.263	Hydrophilic surface: 29.488

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