MMsINC Database Search


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MMsINC code: MMs01029946

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)NCc2ncccc2)c1C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C23H25N3O3/c1-4-29-23(28)20-13-21(18-10-8-16(2)9-11-18)26(17(20)3)15-22(27)25-14-19-7-5-6-12-24-19/h5-13H,4,14-15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4995 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.44879	SlogP: 4.19284	Reactive groups: 0

Topological Properties
Globularity: 0.0374656	Sterimol/B1: 2.44169	Sterimol/B2: 4.25827	Sterimol/B3: 4.5214
Sterimol/B4: 9.17023	Sterimol/L: 20.126

Surface and Volume Properties
Accessible surface: 718.535	Positive charged surface: 462.077	Negative charged surface: 256.458	Volume: 391.375
Hydrophobic surface: 605.056	Hydrophilic surface: 113.479

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.