MMsINC Database Search


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MMsINC code: MMs01849289

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(ccc1)C)-c1cc(ccc1)C)C

InChI:

InChI=1/C22H21N3O2/c1-14-7-5-9-16(11-14)20-19-18(23(3)22(27)24(4)21(19)26)13-25(20)17-10-6-8-15(2)12-17/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3767 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.23003	SlogP: 4.40294	Reactive groups: 0

Topological Properties
Globularity: 0.0875209	Sterimol/B1: 2.49635	Sterimol/B2: 3.37552	Sterimol/B3: 5.28772
Sterimol/B4: 8.74175	Sterimol/L: 14.4292

Surface and Volume Properties
Accessible surface: 606.278	Positive charged surface: 408.816	Negative charged surface: 197.463	Volume: 353.25
Hydrophobic surface: 531.467	Hydrophilic surface: 74.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.