MMsINC Database Search


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MMsINC code: MMs00745190

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1ccccc1C(C)C

InChI:

InChI=1/C21H23NO2/c1-16(2)18-10-3-4-11-19(18)23-14-7-15-24-20-12-5-8-17-9-6-13-22-21(17)20/h3-6,8-13,16H,7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5359 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.2612	SlogP: 5.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0204467	Sterimol/B1: 2.37287	Sterimol/B2: 3.16014	Sterimol/B3: 4.87629
Sterimol/B4: 7.34142	Sterimol/L: 18.1042

Surface and Volume Properties
Accessible surface: 631.728	Positive charged surface: 420.051	Negative charged surface: 206.114	Volume: 334.25
Hydrophobic surface: 567.199	Hydrophilic surface: 64.529

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.