MMsINC Database Search


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MMsINC code: MMs00531255

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)C(n1c(c2c(c1C)c(nnc2C)C)C)C

InChI:

InChI=1/C19H23N3O/c1-11-18-14(4)22(15(5)19(18)12(2)21-20-11)13(3)16-7-9-17(23-6)10-8-16/h7-10,13H,1-6H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.595 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.73372	SlogP: 4.37838	Reactive groups: 0

Topological Properties
Globularity: 0.1169	Sterimol/B1: 2.35702	Sterimol/B2: 3.59328	Sterimol/B3: 4.04613
Sterimol/B4: 8.85781	Sterimol/L: 15.7237

Surface and Volume Properties
Accessible surface: 541.412	Positive charged surface: 350.279	Negative charged surface: 179.221	Volume: 315.875
Hydrophobic surface: 469.603	Hydrophilic surface: 71.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.