MMsINC Database Search


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MMsINC code: MMs03232654

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1c2c(ccc1)cccc2)C(C)C

InChI:

InChI=1/C20H19N3O/c1-14(2)24-20(23-19-13-6-5-12-18(19)21-22-23)17-11-7-9-15-8-3-4-10-16(15)17/h3-14,20H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8394 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.37424	SlogP: 4.6519	Reactive groups: 0

Topological Properties
Globularity: 0.253943	Sterimol/B1: 3.11476	Sterimol/B2: 4.11693	Sterimol/B3: 5.14165
Sterimol/B4: 8.39129	Sterimol/L: 12.7982

Surface and Volume Properties
Accessible surface: 552.561	Positive charged surface: 297.986	Negative charged surface: 247.387	Volume: 316.625
Hydrophobic surface: 458.441	Hydrophilic surface: 94.12

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.