MMsINC Database Search


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MMsINC code: MMs02696851

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1cc(Nc2nc3c(n2C(CCC)C)cccc3)ccc1

InChI:

InChI=1/C19H23N3O/c1-4-8-14(2)22-18-12-6-5-11-17(18)21-19(22)20-15-9-7-10-16(13-15)23-3/h5-7,9-14H,4,8H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8161 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.34244	SlogP: 5.2451	Reactive groups: 0

Topological Properties
Globularity: 0.0732269	Sterimol/B1: 2.12173	Sterimol/B2: 2.46437	Sterimol/B3: 5.30603
Sterimol/B4: 10.4607	Sterimol/L: 14.8639

Surface and Volume Properties
Accessible surface: 591.911	Positive charged surface: 392.317	Negative charged surface: 199.594	Volume: 321.625
Hydrophobic surface: 519.726	Hydrophilic surface: 72.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.