MMsINC Database Search


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MMsINC code: MMs03960598

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O1C(N(N=C1c1ccc(cc1)C(C)(C)C)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-14-6-8-17(9-7-14)20-23(15(2)24)22-19(25-20)16-10-12-18(13-11-16)21(3,4)5/h6-13,20H,1-5H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.697 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.33821	SlogP: 4.62712	Reactive groups: 0

Topological Properties
Globularity: 0.0740693	Sterimol/B1: 2.4358	Sterimol/B2: 2.61409	Sterimol/B3: 5.23285
Sterimol/B4: 9.05984	Sterimol/L: 17.3896

Surface and Volume Properties
Accessible surface: 627.986	Positive charged surface: 379.09	Negative charged surface: 248.896	Volume: 345.5
Hydrophobic surface: 523.627	Hydrophilic surface: 104.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.