MMsINC Database Search


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MMsINC code: MMs01385731

Type: Ionized
Formula: C₂₃H₂₀N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)C)n(nc2C)-c1ccc(cc1C)C

InChI:

InChI=1/C23H21N3O2/c1-13-5-8-17(9-6-13)19-12-18(23(27)28)21-16(4)25-26(22(21)24-19)20-10-7-14(2)11-15(20)3/h5-12H,1-4H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.805 kcal/mol

Physical Properties
Molecular Weight: 370.432 g/mol	logS: -7.41112	SlogP: 3.68468	Reactive groups: 0

Topological Properties
Globularity: 0.0317975	Sterimol/B1: 2.77274	Sterimol/B2: 2.97923	Sterimol/B3: 4.39516
Sterimol/B4: 9.58064	Sterimol/L: 15.9871

Surface and Volume Properties
Accessible surface: 638.621	Positive charged surface: 353.98	Negative charged surface: 274.607	Volume: 367.875
Hydrophobic surface: 554.952	Hydrophilic surface: 83.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01385730
ENAMINE-ZINC03345131