MMsINC Database Search


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MMsINC code: MMs00579708

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.185 kcal/mol

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

Topological Properties
Globularity: 0.160065	Sterimol/B1: 2.33488	Sterimol/B2: 3.35166	Sterimol/B3: 4.95924
Sterimol/B4: 8.9913	Sterimol/L: 14.6306

Surface and Volume Properties
Accessible surface: 568.427	Positive charged surface: 322.802	Negative charged surface: 245.624	Volume: 347.125
Hydrophobic surface: 473.299	Hydrophilic surface: 95.128

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.