MMsINC Database Search


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MMsINC code: MMs00183326

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H25N3O2/c1-28(2)20-11-5-19(6-12-20)25-26-23(17-7-13-21(29-3)14-8-17)24(27-25)18-9-15-22(30-4)16-10-18/h5-16H,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.929 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -7.49329	SlogP: 5.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0234232	Sterimol/B1: 2.98858	Sterimol/B2: 3.54593	Sterimol/B3: 6.13963
Sterimol/B4: 8.46023	Sterimol/L: 17.9675

Surface and Volume Properties
Accessible surface: 708.083	Positive charged surface: 525.319	Negative charged surface: 182.764	Volume: 402.5
Hydrophobic surface: 668.182	Hydrophilic surface: 39.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.