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MMsINC code: MMs02582454

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(c1cc2c(NC(C)=C(CN(CCCC)C)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-4-5-13-24(3)15-20-16(2)23-21-12-11-18(14-19(21)22(20)25)26-17-9-7-6-8-10-17/h6-12,14H,4-5,13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.407 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.94821	SlogP: 5.093	Reactive groups: 1

Topological Properties
Globularity: 0.0571557	Sterimol/B1: 2.57032	Sterimol/B2: 2.90103	Sterimol/B3: 4.11498
Sterimol/B4: 9.12882	Sterimol/L: 17.3416

Surface and Volume Properties
Accessible surface: 646.983	Positive charged surface: 435.831	Negative charged surface: 211.152	Volume: 361.125
Hydrophobic surface: 568.816	Hydrophilic surface: 78.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02582455
OTAVA-ZINC03980100