MMsINC Database Search


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MMsINC code: MMs03102499

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)NCc1ccccc1

InChI:

InChI=1/C17H19N3O/c21-17(20-10-4-5-11-20)15-8-9-16(19-13-15)18-12-14-6-2-1-3-7-14/h1-3,6-9,13H,4-5,10-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1512 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.59488	SlogP: 3.1961	Reactive groups: 0

Topological Properties
Globularity: 0.0397677	Sterimol/B1: 3.27706	Sterimol/B2: 3.61602	Sterimol/B3: 3.89134
Sterimol/B4: 4.84728	Sterimol/L: 18.2054

Surface and Volume Properties
Accessible surface: 546.746	Positive charged surface: 371.364	Negative charged surface: 175.382	Volume: 283.125
Hydrophobic surface: 461.772	Hydrophilic surface: 84.974

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.