MMsINC Database Search


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MMsINC code: MMs00908662

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCCC(C)C

InChI:

InChI=1/C22H25N3O2/c1-15(2)12-13-23-22(26)17-14-21(24-18-9-5-4-8-16(17)18)25-19-10-6-7-11-20(19)27-3/h4-11,14-15H,12-13H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.36 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.66093	SlogP: 4.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0313347	Sterimol/B1: 2.46395	Sterimol/B2: 4.15824	Sterimol/B3: 5.89237
Sterimol/B4: 7.92604	Sterimol/L: 18.3337

Surface and Volume Properties
Accessible surface: 668.934	Positive charged surface: 450.383	Negative charged surface: 212.294	Volume: 367.125
Hydrophobic surface: 551.811	Hydrophilic surface: 117.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.