MMsINC Database Search


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MMsINC code: MMs00528139

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C20H21N3O4/c1-25-17-8-7-14(13-18(17)26-2)19(24)22-9-11-23(12-10-22)20-21-15-5-3-4-6-16(15)27-20/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.563 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.62812	SlogP: 2.8074	Reactive groups: 0

Topological Properties
Globularity: 0.110365	Sterimol/B1: 2.09592	Sterimol/B2: 4.70019	Sterimol/B3: 4.89824
Sterimol/B4: 7.39445	Sterimol/L: 17.952

Surface and Volume Properties
Accessible surface: 638.915	Positive charged surface: 470.26	Negative charged surface: 168.655	Volume: 344.875
Hydrophobic surface: 538.148	Hydrophilic surface: 100.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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.