MMsINC Database Search


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MMsINC code: MMs02816991

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C20H20N2O/c1-11(2)23-14-5-6-18-16(9-14)19-12(3)17-10-21-8-7-15(17)13(4)20(19)22-18/h5-11,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4585 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.48039	SlogP: 5.27334	Reactive groups: 0

Topological Properties
Globularity: 0.0235732	Sterimol/B1: 2.23983	Sterimol/B2: 3.13181	Sterimol/B3: 3.41113
Sterimol/B4: 7.39795	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 553.309	Positive charged surface: 345.284	Negative charged surface: 184.019	Volume: 307.25
Hydrophobic surface: 475.952	Hydrophilic surface: 77.357

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.