MMsINC Database Search


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MMsINC code: MMs01217097

Type: Neutral
Formula: C₂₃H₃₄N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)C2CCCCC2)CC=C)C)c1C)CC

InChI:

InChI=1/C23H34N2O4/c1-7-14-25(22(27)18-12-10-9-11-13-18)17(5)21(26)19-15(3)20(23(28)29-8-2)24(6)16(19)4/h7,17-18H,1,8-14H2,2-6H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1069 kcal/mol

Physical Properties
Molecular Weight: 402.535 g/mol	logS: -4.10728	SlogP: 4.34394	Reactive groups: 0

Topological Properties
Globularity: 0.078234	Sterimol/B1: 3.26198	Sterimol/B2: 4.37231	Sterimol/B3: 5.45091
Sterimol/B4: 7.0327	Sterimol/L: 17.1587

Surface and Volume Properties
Accessible surface: 671.102	Positive charged surface: 466.989	Negative charged surface: 204.113	Volume: 413.5
Hydrophobic surface: 509.801	Hydrophilic surface: 161.301

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