MMsINC Database Search


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MMsINC code: MMs02096800

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NCc2ccccc2C)cc1OC

InChI:

InChI=1/C18H19N3O2/c1-12-6-4-5-7-13(12)10-19-18-14-8-16(22-2)17(23-3)9-15(14)20-11-21-18/h4-9,11H,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4237 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.58472	SlogP: 3.83392	Reactive groups: 0

Topological Properties
Globularity: 0.086389	Sterimol/B1: 2.29166	Sterimol/B2: 5.70302	Sterimol/B3: 6.15344
Sterimol/B4: 6.19741	Sterimol/L: 16.4777

Surface and Volume Properties
Accessible surface: 574.193	Positive charged surface: 413.105	Negative charged surface: 155.7	Volume: 306.125
Hydrophobic surface: 477.478	Hydrophilic surface: 96.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.