MMsINC Database Search


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MMsINC code: MMs02692343

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)c1ccccc1NC)(C)C

InChI:

InChI=1/C18H20N4O2/c1-18(2)8-14-12(15(23)9-18)10-20-17(21-14)22-16(24)11-6-4-5-7-13(11)19-3/h4-7,10,19H,8-9H2,1-3H3,(H,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3307 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.41176	SlogP: 2.92567	Reactive groups: 0

Topological Properties
Globularity: 0.0255845	Sterimol/B1: 2.9129	Sterimol/B2: 3.80412	Sterimol/B3: 4.07637
Sterimol/B4: 5.97833	Sterimol/L: 16.9395

Surface and Volume Properties
Accessible surface: 566.569	Positive charged surface: 396.679	Negative charged surface: 169.89	Volume: 310.25
Hydrophobic surface: 419.524	Hydrophilic surface: 147.045

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.