MMsINC Database Search


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MMsINC code: MMs03154283

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)C#N

InChI:

InChI=1/C22H24N4O2/c1-3-28-20-10-8-19(9-11-20)21-16-25-22(26(21)12-13-27-2)24-15-18-6-4-17(14-23)5-7-18/h4-11,16H,3,12-13,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.399 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -5.31555	SlogP: 4.61178	Reactive groups: 0

Topological Properties
Globularity: 0.0325068	Sterimol/B1: 3.3527	Sterimol/B2: 3.95739	Sterimol/B3: 4.51901
Sterimol/B4: 6.74397	Sterimol/L: 22.5727

Surface and Volume Properties
Accessible surface: 706.889	Positive charged surface: 488.08	Negative charged surface: 218.809	Volume: 379.25
Hydrophobic surface: 553.268	Hydrophilic surface: 153.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.