MMsINC Database Search


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MMsINC code: MMs02732361

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(Nc1ccccc1C)c1nc(C)c(nc1C(=O)NC(C)C)C

InChI:

InChI=1/C18H22N4O2/c1-10(2)19-17(23)15-16(21-13(5)12(4)20-15)18(24)22-14-9-7-6-8-11(14)3/h6-10H,1-5H3,(H,19,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.148 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.73223	SlogP: 2.79236	Reactive groups: 0

Topological Properties
Globularity: 0.148167	Sterimol/B1: 2.05218	Sterimol/B2: 6.47743	Sterimol/B3: 6.55064
Sterimol/B4: 6.65045	Sterimol/L: 14.8777

Surface and Volume Properties
Accessible surface: 617.192	Positive charged surface: 400.163	Negative charged surface: 217.029	Volume: 322.75
Hydrophobic surface: 498.57	Hydrophilic surface: 118.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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.