MMsINC Database Search


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MMsINC code: MMs00966655

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2C)C)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C21H19N3O/c1-14-9-10-19(15(2)12-14)23-20-17-7-3-4-8-18(17)21(25)24(20)16-6-5-11-22-13-16/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.489 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.21906	SlogP: 4.56504	Reactive groups: 0

Topological Properties
Globularity: 0.156638	Sterimol/B1: 3.14957	Sterimol/B2: 4.3938	Sterimol/B3: 5.58691
Sterimol/B4: 8.28471	Sterimol/L: 14.6149

Surface and Volume Properties
Accessible surface: 570.06	Positive charged surface: 348.133	Negative charged surface: 221.927	Volume: 325.875
Hydrophobic surface: 516.197	Hydrophilic surface: 53.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.