MMsINC Database Search


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

MMsINC code: MMs02815983

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)Cc1c2cc(ccc2n(Cc2ccccc2)c1CC)C

InChI:

InChI=1/C20H21NO2/c1-3-18-17(12-20(22)23)16-11-14(2)9-10-19(16)21(18)13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.88 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.35664	SlogP: 4.45386	Reactive groups: 0

Topological Properties
Globularity: 0.140913	Sterimol/B1: 2.45981	Sterimol/B2: 2.55209	Sterimol/B3: 4.66075
Sterimol/B4: 9.51983	Sterimol/L: 12.9935

Surface and Volume Properties
Accessible surface: 554.291	Positive charged surface: 328.6	Negative charged surface: 221.124	Volume: 316.125
Hydrophobic surface: 440.379	Hydrophilic surface: 113.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02815984
PUBCHEM-ZINC01607085