MMsINC Database Search


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MMsINC code: MMs00250690

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(C)c1cc(ccc1)Cn1c2nc(C)c(NC(=O)C(C)(C)C)cc2nc1C

InChI:

InChI=1/C21H26N4O2/c1-13-17(24-20(26)21(3,4)5)11-18-19(22-13)25(14(2)23-18)12-15-8-7-9-16(10-15)27-6/h7-11H,12H2,1-6H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.464 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -4.61623	SlogP: 4.35604	Reactive groups: 0

Topological Properties
Globularity: 0.0672222	Sterimol/B1: 2.44401	Sterimol/B2: 4.43869	Sterimol/B3: 5.68217
Sterimol/B4: 8.17592	Sterimol/L: 17.0507

Surface and Volume Properties
Accessible surface: 650.39	Positive charged surface: 449.834	Negative charged surface: 200.556	Volume: 368.5
Hydrophobic surface: 529.109	Hydrophilic surface: 121.281

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: no related molecules available.