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MMsINC code: MMs03285469

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(n(c12)C1CC(NC(C1)(C)C)(C)C)C

InChI:

InChI=1/C21H25N3O2/c1-12-22-16-17(19(26)15-9-7-6-8-14(15)18(16)25)24(12)13-10-20(2,3)23-21(4,5)11-13/h6-9,13,23H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4975 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.30952	SlogP: 3.54412	Reactive groups: 0

Topological Properties
Globularity: 0.189663	Sterimol/B1: 2.42007	Sterimol/B2: 4.80319	Sterimol/B3: 4.8095
Sterimol/B4: 8.63814	Sterimol/L: 14.6935

Surface and Volume Properties
Accessible surface: 576.659	Positive charged surface: 361.681	Negative charged surface: 214.978	Volume: 348.5
Hydrophobic surface: 430.123	Hydrophilic surface: 146.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03285470
PUBCHEM-ZINC05490990