MMsINC Database Search


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MMsINC code: MMs02006689

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(CCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2)C

InChI:

InChI=1/C20H25N3O4/c1-27-12-9-21-20(26)19(25)16-13-23(17-8-4-3-7-15(16)17)14-18(24)22-10-5-2-6-11-22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2061 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -3.00964	SlogP: 1.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0417445	Sterimol/B1: 3.16231	Sterimol/B2: 3.86603	Sterimol/B3: 4.17755
Sterimol/B4: 8.7416	Sterimol/L: 18.9429

Surface and Volume Properties
Accessible surface: 670.464	Positive charged surface: 486.099	Negative charged surface: 178.671	Volume: 360.75
Hydrophobic surface: 554.325	Hydrophilic surface: 116.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.