MMsINC Database Search


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MMsINC code: MMs03153977

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H25N3O2/c1-28-23(20-11-9-19(10-12-20)18-7-5-4-6-8-18)17-27-25(28)26-16-21-15-22(29-2)13-14-24(21)30-3/h4-15,17H,16H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.698 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -6.97153	SlogP: 6.009	Reactive groups: 0

Topological Properties
Globularity: 0.0533233	Sterimol/B1: 3.51458	Sterimol/B2: 4.13971	Sterimol/B3: 4.5339
Sterimol/B4: 5.19237	Sterimol/L: 22.6592

Surface and Volume Properties
Accessible surface: 715.78	Positive charged surface: 493.412	Negative charged surface: 212.155	Volume: 401.125
Hydrophobic surface: 666.497	Hydrophilic surface: 49.283

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.