MMsINC Database Search


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MMsINC code: MMs01050160

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H21N3O2/c1-13(2)10-17(18(23)21-15-7-5-9-20-11-15)22-12-14-6-3-4-8-16(14)19(22)24/h3-9,11,13,17H,10,12H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.773 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.84513	SlogP: 3.3572	Reactive groups: 0

Topological Properties
Globularity: 0.122018	Sterimol/B1: 2.42118	Sterimol/B2: 2.6477	Sterimol/B3: 5.23071
Sterimol/B4: 8.49339	Sterimol/L: 15.802

Surface and Volume Properties
Accessible surface: 587.567	Positive charged surface: 386.592	Negative charged surface: 200.975	Volume: 321.25
Hydrophobic surface: 481.462	Hydrophilic surface: 106.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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.