MMsINC Database Search


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

MMsINC code: MMs01232329

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc(ccc1C)C

InChI:

InChI=1/C17H19NO/c1-11-6-8-16(14(4)9-11)18-17(19)15-10-12(2)5-7-13(15)3/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9918 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.9371	SlogP: 4.17258	Reactive groups: 0

Topological Properties
Globularity: 0.0244538	Sterimol/B1: 2.66527	Sterimol/B2: 2.80568	Sterimol/B3: 4.64611
Sterimol/B4: 5.03966	Sterimol/L: 15.1835

Surface and Volume Properties
Accessible surface: 512.856	Positive charged surface: 313.602	Negative charged surface: 199.254	Volume: 267.625
Hydrophobic surface: 492.186	Hydrophilic surface: 20.67

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.