MMsINC Database Search


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MMsINC code: MMs03154048

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H25N3O2/c1-14-6-7-16(10-15(14)2)19-13-23-21(24(19)3)22-12-17-11-18(25-4)8-9-20(17)26-5/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9934 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.49299	SlogP: 4.95884	Reactive groups: 0

Topological Properties
Globularity: 0.0638056	Sterimol/B1: 2.5422	Sterimol/B2: 4.92543	Sterimol/B3: 4.96247
Sterimol/B4: 5.30331	Sterimol/L: 19.5743

Surface and Volume Properties
Accessible surface: 660.085	Positive charged surface: 497.649	Negative charged surface: 162.436	Volume: 359.625
Hydrophobic surface: 606.601	Hydrophilic surface: 53.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.