MMsINC Database Search


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MMsINC code: MMs01232774

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-13-7-6-10-16(14(13)2)20-19(24)17-11-12-18(23)22(21-17)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.879 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.56252	SlogP: 3.42494	Reactive groups: 0

Topological Properties
Globularity: 0.048893	Sterimol/B1: 3.29531	Sterimol/B2: 3.52125	Sterimol/B3: 3.57415
Sterimol/B4: 7.16091	Sterimol/L: 15.8379

Surface and Volume Properties
Accessible surface: 591.211	Positive charged surface: 345.26	Negative charged surface: 245.951	Volume: 312.625
Hydrophobic surface: 517.212	Hydrophilic surface: 73.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.