MMsINC Database Search


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MMsINC code: MMs02103616

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C(=O)c1cccnc1N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C17H19N3O2/c1-22-17(21)15-8-5-9-18-16(15)20-12-10-19(11-13-20)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.343 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.61773	SlogP: 2.1948	Reactive groups: 0

Topological Properties
Globularity: 0.0892561	Sterimol/B1: 2.07055	Sterimol/B2: 2.99921	Sterimol/B3: 4.14465
Sterimol/B4: 8.92214	Sterimol/L: 15.5828

Surface and Volume Properties
Accessible surface: 545.409	Positive charged surface: 406.901	Negative charged surface: 138.508	Volume: 291.75
Hydrophobic surface: 494.551	Hydrophilic surface: 50.858

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.