MMsINC Database Search


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MMsINC code: MMs00180381

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1c(cccc1OC)CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H25N3O3/c1-5-27-17-11-9-15(10-12-17)18-14-23-21(24(18)2)22-13-16-7-6-8-19(25-3)20(16)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7108 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.92274	SlogP: 4.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0481818	Sterimol/B1: 3.34696	Sterimol/B2: 4.69679	Sterimol/B3: 4.88914
Sterimol/B4: 5.04313	Sterimol/L: 21.8207

Surface and Volume Properties
Accessible surface: 681.005	Positive charged surface: 514.37	Negative charged surface: 166.635	Volume: 366.875
Hydrophobic surface: 597.245	Hydrophilic surface: 83.76

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.