MMsINC Database Search


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MMsINC code: MMs02705037

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C/1NC(=O)N\C\1=C\c1cc(n(c1C)-c1ccc(cc1C)C)C

InChI:

InChI=1/C18H19N3O2/c1-10-5-6-16(11(2)7-10)21-12(3)8-14(13(21)4)9-15-17(22)20-18(23)19-15/h5-9H,1-4H3,(H2,19,20,22,23)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5215 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.90201	SlogP: 2.89128	Reactive groups: 0

Topological Properties
Globularity: 0.102869	Sterimol/B1: 4.05457	Sterimol/B2: 4.10365	Sterimol/B3: 4.28476
Sterimol/B4: 4.94644	Sterimol/L: 17.2229

Surface and Volume Properties
Accessible surface: 550.787	Positive charged surface: 345.26	Negative charged surface: 205.527	Volume: 303.875
Hydrophobic surface: 396.131	Hydrophilic surface: 154.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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.