MMsINC Database Search


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MMsINC code: MMs00361582

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H19N3O/c1-14-5-4-6-15(13-14)17(21)20-11-9-19(10-12-20)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.788 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.82265	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0911624	Sterimol/B1: 2.41046	Sterimol/B2: 2.49462	Sterimol/B3: 5.35997
Sterimol/B4: 6.67639	Sterimol/L: 15.4246

Surface and Volume Properties
Accessible surface: 528.76	Positive charged surface: 362.916	Negative charged surface: 165.844	Volume: 283.75
Hydrophobic surface: 473.697	Hydrophilic surface: 55.063

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.