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MMsINC code: MMs02583774

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O(CCCC)c1cc2c(NC(C)=C(CN(C)C3CCCCC3)C2=O)cc1

InChI:

InChI=1/C22H32N2O2/c1-4-5-13-26-18-11-12-21-19(14-18)22(25)20(16(2)23-21)15-24(3)17-9-7-6-8-10-17/h11-12,14,17H,4-10,13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8139 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.68702	SlogP: 5.0122	Reactive groups: 1

Topological Properties
Globularity: 0.0239684	Sterimol/B1: 2.70012	Sterimol/B2: 3.30175	Sterimol/B3: 3.4816
Sterimol/B4: 6.31417	Sterimol/L: 21.9421

Surface and Volume Properties
Accessible surface: 663.617	Positive charged surface: 496.395	Negative charged surface: 167.222	Volume: 376.5
Hydrophobic surface: 591.042	Hydrophilic surface: 72.575

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02583775
OTAVA-ZINC04422597