MMsINC Database Search


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MMsINC code: MMs02816776

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(C(C)(C)C)c1cc2c3c([nH]c2cc1)c(c1c(cncc1)c3C)C

InChI:

InChI=1/C21H22N2O/c1-12-17-11-22-9-8-15(17)13(2)20-19(12)16-10-14(24-21(3,4)5)6-7-18(16)23-20/h6-11,23H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.36 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.8076	SlogP: 5.66344	Reactive groups: 0

Topological Properties
Globularity: 0.0297806	Sterimol/B1: 2.19803	Sterimol/B2: 3.5761	Sterimol/B3: 3.61533
Sterimol/B4: 7.44103	Sterimol/L: 17.2045

Surface and Volume Properties
Accessible surface: 559.413	Positive charged surface: 353.184	Negative charged surface: 183.778	Volume: 324.125
Hydrophobic surface: 471.062	Hydrophilic surface: 88.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.