MMsINC Database Search


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MMsINC code: MMs02626530

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C1N(c2cc(C)c(cc2N(c2ncccc12)CC)C)C

InChI:

InChI=1/C17H19N3O/c1-5-20-15-10-12(3)11(2)9-14(15)19(4)17(21)13-7-6-8-18-16(13)20/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.721 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.68282	SlogP: 3.44644	Reactive groups: 0

Topological Properties
Globularity: 0.302092	Sterimol/B1: 2.41371	Sterimol/B2: 3.60211	Sterimol/B3: 5.97123
Sterimol/B4: 7.30323	Sterimol/L: 12.7061

Surface and Volume Properties
Accessible surface: 510.221	Positive charged surface: 349.534	Negative charged surface: 160.688	Volume: 282.625
Hydrophobic surface: 446.7	Hydrophilic surface: 63.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.