MMsINC Database Search


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MMsINC code: MMs00977997

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O2/c1-12-16(14(3)23)13(2)20-17(12)18(24)22-10-8-21(9-11-22)15-6-4-5-7-19-15/h4-7,20H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.898 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.731	SlogP: 2.19154	Reactive groups: 0

Topological Properties
Globularity: 0.109302	Sterimol/B1: 2.41972	Sterimol/B2: 2.82429	Sterimol/B3: 5.06275
Sterimol/B4: 6.25054	Sterimol/L: 17.2408

Surface and Volume Properties
Accessible surface: 588.222	Positive charged surface: 397.486	Negative charged surface: 190.736	Volume: 322.875
Hydrophobic surface: 473.344	Hydrophilic surface: 114.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.