MMsINC Database Search


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MMsINC code: MMs03153941

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

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

InChI:

InChI=1/C25H25N3O2/c1-28-24(21-11-7-12-22(15-21)29-2)17-27-25(28)26-16-20-10-6-13-23(14-20)30-18-19-8-4-3-5-9-19/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)=99.251 kcal/mol

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

Topological Properties
Globularity: 0.0565457	Sterimol/B1: 3.37327	Sterimol/B2: 5.23601	Sterimol/B3: 5.27476
Sterimol/B4: 5.54691	Sterimol/L: 21.649

Surface and Volume Properties
Accessible surface: 735.995	Positive charged surface: 496.654	Negative charged surface: 239.341	Volume: 403.875
Hydrophobic surface: 676.241	Hydrophilic surface: 59.754

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.