MMsINC Database Search


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MMsINC code: MMs00746094

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCOc1c2ncccc2ccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H23NO2/c1-15(2)18-10-9-16(3)14-20(18)24-13-12-23-19-8-4-6-17-7-5-11-22-21(17)19/h4-11,14-15H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.889 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.53335	SlogP: 5.12442	Reactive groups: 0

Topological Properties
Globularity: 0.121969	Sterimol/B1: 2.13573	Sterimol/B2: 3.04522	Sterimol/B3: 5.8291
Sterimol/B4: 7.86646	Sterimol/L: 16.1127

Surface and Volume Properties
Accessible surface: 625.812	Positive charged surface: 419.147	Negative charged surface: 202.023	Volume: 335.75
Hydrophobic surface: 563.58	Hydrophilic surface: 62.232

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.