MMsINC Database Search


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MMsINC code: MMs02797915

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCCC1)c1cccnc1Nc1ccc(cc1)C

InChI:

InChI=1/C17H19N3O/c1-13-6-8-14(9-7-13)19-16-15(5-4-10-18-16)17(21)20-11-2-3-12-20/h4-10H,2-3,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2753 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.12476	SlogP: 3.36962	Reactive groups: 0

Topological Properties
Globularity: 0.0497488	Sterimol/B1: 3.29928	Sterimol/B2: 3.47732	Sterimol/B3: 3.78872
Sterimol/B4: 6.32846	Sterimol/L: 15.9849

Surface and Volume Properties
Accessible surface: 534.284	Positive charged surface: 372.959	Negative charged surface: 161.326	Volume: 286.25
Hydrophobic surface: 487.97	Hydrophilic surface: 46.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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.