MMsINC Database Search


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MMsINC code: MMs02090677

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)N(C(C)C)C(C)C)CC

InChI:

InChI=1/C23H30N2O4/c1-8-29-23(28)18-16(7)24-20(19(18)17-11-9-15(6)10-12-17)21(26)22(27)25(13(2)3)14(4)5/h9-14,24H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.688 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -5.58398	SlogP: 4.30334	Reactive groups: 0

Topological Properties
Globularity: 0.092091	Sterimol/B1: 2.43155	Sterimol/B2: 4.87017	Sterimol/B3: 5.18935
Sterimol/B4: 8.50127	Sterimol/L: 17.4488

Surface and Volume Properties
Accessible surface: 692.573	Positive charged surface: 450.877	Negative charged surface: 241.696	Volume: 400.25
Hydrophobic surface: 520.235	Hydrophilic surface: 172.338

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.