MMsINC Database Search


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

MMsINC code: MMs02747780

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h1-15,20-23H,16H2/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4656 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.71637	SlogP: 5.1545	Reactive groups: 0

Topological Properties
Globularity: 0.158278	Sterimol/B1: 2.41261	Sterimol/B2: 3.52672	Sterimol/B3: 4.45191
Sterimol/B4: 9.38915	Sterimol/L: 15.3351

Surface and Volume Properties
Accessible surface: 581.588	Positive charged surface: 324.524	Negative charged surface: 257.064	Volume: 321.625
Hydrophobic surface: 552.6	Hydrophilic surface: 28.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.