MMsINC Database Search


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MMsINC code: MMs00371256

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-23-20(26)18(21(27)24(2)22(23)28)12-16-14-25(13-15-8-4-3-5-9-15)19-11-7-6-10-17(16)19/h3-12,14H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.282 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.55093	SlogP: 3.3898	Reactive groups: 0

Topological Properties
Globularity: 0.135825	Sterimol/B1: 2.67731	Sterimol/B2: 5.08224	Sterimol/B3: 6.19891
Sterimol/B4: 6.95944	Sterimol/L: 16.2529

Surface and Volume Properties
Accessible surface: 618.307	Positive charged surface: 394.729	Negative charged surface: 219.302	Volume: 353.375
Hydrophobic surface: 520.718	Hydrophilic surface: 97.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.