MMsINC Database Search


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MMsINC code: MMs01581073

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C(N(CC(=O)Nc1c(cc(cc1C)C)C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O2/c1-14-11-15(2)21(16(3)12-14)24-20(26)13-25(4)22(27)19-10-9-17-7-5-6-8-18(17)23-19/h5-12H,13H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.842 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.95777	SlogP: 3.87076	Reactive groups: 0

Topological Properties
Globularity: 0.0887264	Sterimol/B1: 2.14416	Sterimol/B2: 3.66573	Sterimol/B3: 5.54805
Sterimol/B4: 6.45971	Sterimol/L: 19.1276

Surface and Volume Properties
Accessible surface: 636.757	Positive charged surface: 399.125	Negative charged surface: 232.792	Volume: 362.625
Hydrophobic surface: 563.263	Hydrophilic surface: 73.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.