MMsINC Database Search


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MMsINC code: MMs00579707

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1N2C(N(c3nc(cc(c13)C)C)Cc1ccccc1)c1c(cccc1)C2=O

InChI:

InChI=1/C23H19N3O2/c1-14-12-15(2)24-20-19(14)23(28)26-21(17-10-6-7-11-18(17)22(26)27)25(20)13-16-8-4-3-5-9-16/h3-12,21H,13H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.638 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.26794	SlogP: 4.37534	Reactive groups: 0

Topological Properties
Globularity: 0.160696	Sterimol/B1: 2.26818	Sterimol/B2: 3.34985	Sterimol/B3: 5.04481
Sterimol/B4: 8.99562	Sterimol/L: 14.6108

Surface and Volume Properties
Accessible surface: 563.623	Positive charged surface: 320.252	Negative charged surface: 243.371	Volume: 347.25
Hydrophobic surface: 471.196	Hydrophilic surface: 92.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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.