MMsINC Database Search


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MMsINC code: MMs01213886

Type: Neutral
Formula: C₂₃H₃₀N₂O₅

SMILES:

O(CC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CCC)c1ccccc1

InChI:

InChI=1/C23H30N2O5/c1-7-13-25(19(26)14-30-18-11-9-8-10-12-18)17(4)22(27)20-15(2)21(23(28)29-6)24(5)16(20)3/h8-12,17H,7,13-14H2,1-6H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.985 kcal/mol

Physical Properties
Molecular Weight: 414.502 g/mol	logS: -3.80302	SlogP: 3.67654	Reactive groups: 0

Topological Properties
Globularity: 0.0316749	Sterimol/B1: 2.28238	Sterimol/B2: 2.98437	Sterimol/B3: 4.30509
Sterimol/B4: 9.03297	Sterimol/L: 21.4716

Surface and Volume Properties
Accessible surface: 718.837	Positive charged surface: 475.997	Negative charged surface: 242.84	Volume: 413.25
Hydrophobic surface: 588.153	Hydrophilic surface: 130.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.