MMsINC Database Search


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MMsINC code: MMs01169186

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCCC1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.88 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.20371	SlogP: 4.09232	Reactive groups: 0

Topological Properties
Globularity: 0.0352019	Sterimol/B1: 2.30023	Sterimol/B2: 3.16014	Sterimol/B3: 3.33544
Sterimol/B4: 11.7581	Sterimol/L: 16.3294

Surface and Volume Properties
Accessible surface: 651.213	Positive charged surface: 441.232	Negative charged surface: 209.981	Volume: 359.375
Hydrophobic surface: 600.611	Hydrophilic surface: 50.602

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.