MMsINC Database Search


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MMsINC code: MMs03109282

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc(NC2CC2)c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O/c1-22-14-6-4-5-12(11-14)17-20-16-8-3-2-7-15(16)18(21-17)19-13-9-10-13/h2-8,11,13H,9-10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0586 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.53056	SlogP: 3.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0173706	Sterimol/B1: 2.72894	Sterimol/B2: 2.92106	Sterimol/B3: 5.99775
Sterimol/B4: 6.30134	Sterimol/L: 14.936

Surface and Volume Properties
Accessible surface: 556.403	Positive charged surface: 345.104	Negative charged surface: 200.228	Volume: 289.75
Hydrophobic surface: 460.293	Hydrophilic surface: 96.11

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.