MMsINC Database Search


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MMsINC code: MMs02611308

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-29-20-10-7-18(8-11-20)21-16-25-15-19-9-12-22(27-23(19)21)24(28)26-14-13-17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.597 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.32046	SlogP: 4.27787	Reactive groups: 0

Topological Properties
Globularity: 0.0596054	Sterimol/B1: 2.43626	Sterimol/B2: 2.86334	Sterimol/B3: 4.39042
Sterimol/B4: 11.0798	Sterimol/L: 17.6194

Surface and Volume Properties
Accessible surface: 662.94	Positive charged surface: 431.221	Negative charged surface: 222.877	Volume: 378.25
Hydrophobic surface: 582.253	Hydrophilic surface: 80.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.