MMsINC Database Search


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MMsINC code: MMs00180369

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9464 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.87341	SlogP: 4.36192	Reactive groups: 0

Topological Properties
Globularity: 0.0293891	Sterimol/B1: 3.36131	Sterimol/B2: 3.47448	Sterimol/B3: 3.88
Sterimol/B4: 5.13748	Sterimol/L: 20.3715

Surface and Volume Properties
Accessible surface: 596.636	Positive charged surface: 408.361	Negative charged surface: 188.275	Volume: 314.625
Hydrophobic surface: 497.861	Hydrophilic surface: 98.775

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.