MMsINC Database Search


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MMsINC code: MMs00871585

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4973 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.94307	SlogP: 4.617	Reactive groups: 0

Topological Properties
Globularity: 0.0531749	Sterimol/B1: 2.42035	Sterimol/B2: 5.07954	Sterimol/B3: 5.93963
Sterimol/B4: 6.68954	Sterimol/L: 20.1623

Surface and Volume Properties
Accessible surface: 666.471	Positive charged surface: 530.649	Negative charged surface: 135.822	Volume: 356.375
Hydrophobic surface: 576.714	Hydrophilic surface: 89.757

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.