MMsINC Database Search


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MMsINC code: MMs00126364

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)CC(C)C

InChI:

InChI=1/C18H19N3O/c1-13(2)10-18(22)19-15-7-5-6-14(11-15)16-12-21-9-4-3-8-17(21)20-16/h3-9,11-13H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.034 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.45256	SlogP: 4.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0149232	Sterimol/B1: 2.56284	Sterimol/B2: 3.13449	Sterimol/B3: 3.20176
Sterimol/B4: 8.76231	Sterimol/L: 16.6265

Surface and Volume Properties
Accessible surface: 565.933	Positive charged surface: 343.206	Negative charged surface: 222.727	Volume: 293.875
Hydrophobic surface: 456.833	Hydrophilic surface: 109.1

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.