MMsINC Database Search


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MMsINC code: MMs01544330

Type: Neutral
Formula: C₂₁H₂₉N₃O₅

SMILES:

O=C1N(CC(=O)c2[nH]c(C)c(C(OCC)=O)c2C)C(=O)NC12CCC(CC2)CC

InChI:

InChI=1/C21H29N3O5/c1-5-14-7-9-21(10-8-14)19(27)24(20(28)23-21)11-15(25)17-12(3)16(13(4)22-17)18(26)29-6-2/h14,22H,5-11H2,1-4H3,(H,23,28)/t14-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6692 kcal/mol

Physical Properties
Molecular Weight: 403.479 g/mol	logS: -4.41426	SlogP: 2.88174	Reactive groups: 0

Topological Properties
Globularity: 0.0763271	Sterimol/B1: 2.95853	Sterimol/B2: 3.21071	Sterimol/B3: 5.77242
Sterimol/B4: 7.53601	Sterimol/L: 19.6105

Surface and Volume Properties
Accessible surface: 699.532	Positive charged surface: 470.303	Negative charged surface: 229.228	Volume: 384
Hydrophobic surface: 490.944	Hydrophilic surface: 208.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.