MMsINC Database Search


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MMsINC code: MMs00421484

Type: Neutral
Formula: C₂₀H₂₉N₃O₄

SMILES:

O(C)c1cc(NC(=O)NC2(CCCCC2)C(=O)N2CCC(O)CC2)ccc1

InChI:

InChI=1/C20H29N3O4/c1-27-17-7-5-6-15(14-17)21-19(26)22-20(10-3-2-4-11-20)18(25)23-12-8-16(24)9-13-23/h5-7,14,16,24H,2-4,8-13H2,1H3,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8265 kcal/mol

Physical Properties
Molecular Weight: 375.469 g/mol	logS: -3.36613	SlogP: 2.5029	Reactive groups: 0

Topological Properties
Globularity: 0.135518	Sterimol/B1: 2.9598	Sterimol/B2: 4.93409	Sterimol/B3: 5.38351
Sterimol/B4: 7.12299	Sterimol/L: 14.9949

Surface and Volume Properties
Accessible surface: 630.33	Positive charged surface: 465.078	Negative charged surface: 165.251	Volume: 363.25
Hydrophobic surface: 522.018	Hydrophilic surface: 108.312

Pharmacophoric Properties
Hydrogen bond donors: 3	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.