MMsINC Database Search


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MMsINC code: MMs01216666

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccccc2C)CC=C)C)c1C)C

InChI:

InChI=1/C23H28N2O4/c1-8-13-25(22(27)18-12-10-9-11-14(18)2)17(5)21(26)19-15(3)20(23(28)29-7)24(6)16(19)4/h8-12,17H,1,13H2,2-7H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.347 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.16737	SlogP: 3.99576	Reactive groups: 0

Topological Properties
Globularity: 0.0723743	Sterimol/B1: 2.25548	Sterimol/B2: 4.25756	Sterimol/B3: 4.97371
Sterimol/B4: 6.91746	Sterimol/L: 19.3637

Surface and Volume Properties
Accessible surface: 660.152	Positive charged surface: 441.516	Negative charged surface: 218.636	Volume: 399.125
Hydrophobic surface: 537.914	Hydrophilic surface: 122.238

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.