MMsINC Database Search


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MMsINC code: MMs00751220

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1c2nc(ccc2ccc1)C)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7694 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.8163	SlogP: 4.61786	Reactive groups: 0

Topological Properties
Globularity: 0.0695721	Sterimol/B1: 3.07281	Sterimol/B2: 4.94163	Sterimol/B3: 4.96495
Sterimol/B4: 5.91459	Sterimol/L: 17.1057

Surface and Volume Properties
Accessible surface: 607.155	Positive charged surface: 387.559	Negative charged surface: 214.406	Volume: 318.625
Hydrophobic surface: 589.395	Hydrophilic surface: 17.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.