MMsINC Database Search


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MMsINC code: MMs01355145

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O(C)c1cc(C(=O)c2cc3c(nc2)N(CCCC)C(=O)N(C)C3=O)c(O)cc1

InChI:

InChI=1/C20H21N3O5/c1-4-5-8-23-18-15(19(26)22(2)20(23)27)9-12(11-21-18)17(25)14-10-13(28-3)6-7-16(14)24/h6-7,9-11,24H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7996 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -3.58448	SlogP: 2.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0620201	Sterimol/B1: 3.05655	Sterimol/B2: 3.38634	Sterimol/B3: 4.45658
Sterimol/B4: 8.08446	Sterimol/L: 18.7872

Surface and Volume Properties
Accessible surface: 649.48	Positive charged surface: 469.059	Negative charged surface: 180.421	Volume: 354
Hydrophobic surface: 470.897	Hydrophilic surface: 178.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.