MMsINC Database Search


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MMsINC code: MMs01189997

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(C(C(=O)N(Cc1n(c2c(c1)cccc2)C)Cc1ncccc1)c1ccccc1)C

InChI:

InChI=1/C25H25N3O2/c1-27-22(16-20-12-6-7-14-23(20)27)18-28(17-21-13-8-9-15-26-21)25(29)24(30-2)19-10-4-3-5-11-19/h3-16,24H,17-18H2,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.236 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -4.33507	SlogP: 5.4773	Reactive groups: 0

Topological Properties
Globularity: 0.214162	Sterimol/B1: 3.6616	Sterimol/B2: 3.89624	Sterimol/B3: 5.69538
Sterimol/B4: 8.95507	Sterimol/L: 15.8065

Surface and Volume Properties
Accessible surface: 674.422	Positive charged surface: 438.932	Negative charged surface: 231.293	Volume: 401.75
Hydrophobic surface: 640.955	Hydrophilic surface: 33.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.