MMsINC Database Search


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MMsINC code: MMs00720965

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1c2nc(ccc2ccc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21NO2/c1-14-7-10-18(13-15(14)2)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)=104.953 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.12975	SlogP: 4.61786	Reactive groups: 0

Topological Properties
Globularity: 0.055972	Sterimol/B1: 2.98053	Sterimol/B2: 4.77225	Sterimol/B3: 5.35571
Sterimol/B4: 5.41007	Sterimol/L: 17.0397

Surface and Volume Properties
Accessible surface: 606.626	Positive charged surface: 381.074	Negative charged surface: 220.362	Volume: 317.625
Hydrophobic surface: 583.141	Hydrophilic surface: 23.485

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.