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MMsINC code: MMs03085274

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(C(=O)N1CCC2(CCCN(C2)Cc2ccc(cc2)C#N)CC1)c1ccccc1

InChI:

InChI=1/C24H27N3O2/c25-17-20-7-9-21(10-8-20)18-26-14-4-11-24(19-26)12-15-27(16-13-24)23(28)29-22-5-2-1-3-6-22/h1-3,5-10H,4,11-16,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1817 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -4.53864	SlogP: 4.70168	Reactive groups: 0

Topological Properties
Globularity: 0.0789806	Sterimol/B1: 3.57585	Sterimol/B2: 3.87092	Sterimol/B3: 4.48298
Sterimol/B4: 7.03354	Sterimol/L: 19.7478

Surface and Volume Properties
Accessible surface: 672.925	Positive charged surface: 443.026	Negative charged surface: 229.899	Volume: 390.125
Hydrophobic surface: 561.728	Hydrophilic surface: 111.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03085275
PUBCHEM-ZINC03955774