MMsINC Database Search


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MMsINC code: MMs03153844

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C25H25N3O2/c1-28-24(21-9-6-10-23(15-21)29-2)17-27-25(28)26-16-19-11-13-22(14-12-19)30-18-20-7-4-3-5-8-20/h3-15,17H,16,18H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5574 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -6.31305	SlogP: 6.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0184441	Sterimol/B1: 3.21145	Sterimol/B2: 4.12395	Sterimol/B3: 4.62203
Sterimol/B4: 5.77548	Sterimol/L: 23.3158

Surface and Volume Properties
Accessible surface: 734.194	Positive charged surface: 496.221	Negative charged surface: 237.973	Volume: 401.625
Hydrophobic surface: 674.826	Hydrophilic surface: 59.368

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.