MMsINC Database Search


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MMsINC code: MMs00724843

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C19H23N3O/c1-3-4-13-22-18-8-6-5-7-17(18)21-19(22)20-14-15-9-11-16(23-2)12-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2051 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.95927	SlogP: 4.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0674952	Sterimol/B1: 2.49029	Sterimol/B2: 3.25009	Sterimol/B3: 3.9482
Sterimol/B4: 10.0965	Sterimol/L: 17.716

Surface and Volume Properties
Accessible surface: 612.022	Positive charged surface: 427.536	Negative charged surface: 184.485	Volume: 322.625
Hydrophobic surface: 539.229	Hydrophilic surface: 72.793

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.