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MMsINC code: MMs01354044

Type: Tautomer
Formula: C₂₁H₃₀N₂O₃

SMILES:

o1c2c(cc(OCC)cc2)c(C)c1C(=O)NC1CC(NC(C1)(C)C)(C)C

InChI:

InChI=1/C21H30N2O3/c1-7-25-15-8-9-17-16(10-15)13(2)18(26-17)19(24)22-14-11-20(3,4)23-21(5,6)12-14/h8-10,14,23H,7,11-12H2,1-6H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0359 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -5.29548	SlogP: 4.17892	Reactive groups: 0

Topological Properties
Globularity: 0.0526715	Sterimol/B1: 4.29108	Sterimol/B2: 4.35469	Sterimol/B3: 4.62764
Sterimol/B4: 4.88811	Sterimol/L: 19.7367

Surface and Volume Properties
Accessible surface: 665.523	Positive charged surface: 462.443	Negative charged surface: 197.389	Volume: 366.375
Hydrophobic surface: 516.83	Hydrophilic surface: 148.693

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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Parent related molecule:

MMs01354043
ENAMINE-ZINC03292602