MMsINC Database Search


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MMsINC code: MMs00872264

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1cc2ncn(c2cc1)C(C)C

InChI:

InChI=1/C20H25N3O3/c1-13(2)23-12-22-16-10-15(6-7-17(16)23)21-11-14-8-18(24-3)20(26-5)19(9-14)25-4/h6-10,12-13,21H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.151 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.06851	SlogP: 4.617	Reactive groups: 0

Topological Properties
Globularity: 0.0417733	Sterimol/B1: 2.95755	Sterimol/B2: 4.63808	Sterimol/B3: 4.67834
Sterimol/B4: 7.18058	Sterimol/L: 19.436

Surface and Volume Properties
Accessible surface: 663.68	Positive charged surface: 514.514	Negative charged surface: 149.166	Volume: 357
Hydrophobic surface: 552.769	Hydrophilic surface: 110.911

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.