MMsINC Database Search


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MMsINC code: MMs01016217

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

o1cccc1C(=O)NCCc1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C22H21N3O2/c1-16(17-8-3-2-4-9-17)25-19-11-6-5-10-18(19)24-21(25)13-14-23-22(26)20-12-7-15-27-20/h2-12,15-16H,13-14H2,1H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7181 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.35259	SlogP: 4.30657	Reactive groups: 0

Topological Properties
Globularity: 0.0948716	Sterimol/B1: 2.27407	Sterimol/B2: 5.77128	Sterimol/B3: 5.84851
Sterimol/B4: 5.96153	Sterimol/L: 17.5814

Surface and Volume Properties
Accessible surface: 635.254	Positive charged surface: 359.998	Negative charged surface: 275.256	Volume: 356.75
Hydrophobic surface: 538.003	Hydrophilic surface: 97.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.