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MMsINC code: MMs03019157

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(C)c(NC(=O)C(N(CC)CC)C)cc1

InChI:

InChI=1/C21H28N2O2/c1-5-23(6-2)17(4)21(24)22-20-13-12-19(14-16(20)3)25-15-18-10-8-7-9-11-18/h7-14,17H,5-6,15H2,1-4H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.637 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -4.44524	SlogP: 4.50922	Reactive groups: 0

Topological Properties
Globularity: 0.0538396	Sterimol/B1: 2.12526	Sterimol/B2: 4.80823	Sterimol/B3: 5.53585
Sterimol/B4: 5.81634	Sterimol/L: 19.9144

Surface and Volume Properties
Accessible surface: 655.144	Positive charged surface: 420.044	Negative charged surface: 235.1	Volume: 360.75
Hydrophobic surface: 557.275	Hydrophilic surface: 97.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03019158
PUBCHEM-ZINC03601983