MMsINC Database Search


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MMsINC code: MMs00991991

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(C)c1ccc(NC(=O)Cn2nc3CCCCc3c2)cc1

InChI:

InChI=1/C17H19N3O2/c1-12(21)13-6-8-15(9-7-13)18-17(22)11-20-10-14-4-2-3-5-16(14)19-20/h6-10H,2-5,11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2759 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.11244	SlogP: 2.86954	Reactive groups: 0

Topological Properties
Globularity: 0.0325919	Sterimol/B1: 2.8707	Sterimol/B2: 3.53266	Sterimol/B3: 4.00392
Sterimol/B4: 5.31066	Sterimol/L: 18.0448

Surface and Volume Properties
Accessible surface: 557.273	Positive charged surface: 384.763	Negative charged surface: 172.51	Volume: 291
Hydrophobic surface: 448.396	Hydrophilic surface: 108.877

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.