MMsINC Database Search


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MMsINC code: MMs02932545

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCOc1c2nc(ccc2ccc1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H23NO2/c1-14-12-15(2)21(16(3)13-14)24-11-10-23-19-7-5-6-18-9-8-17(4)22-20(18)19/h5-9,12-13H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.793 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.97677	SlogP: 4.92628	Reactive groups: 0

Topological Properties
Globularity: 0.0305293	Sterimol/B1: 2.13776	Sterimol/B2: 2.94756	Sterimol/B3: 3.46913
Sterimol/B4: 8.85258	Sterimol/L: 17.223

Surface and Volume Properties
Accessible surface: 610.603	Positive charged surface: 392.845	Negative charged surface: 212.167	Volume: 336.5
Hydrophobic surface: 593.336	Hydrophilic surface: 17.267

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.