MMsINC Database Search


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MMsINC code: MMs00233559

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)C(C)(C)C)cc2)C(C)(C)C

InChI:

InChI=1/C23H28N4O2/c1-22(2,3)20(28)24-15-9-7-14(8-10-15)19-26-17-12-11-16(13-18(17)27-19)25-21(29)23(4,5)6/h7-13H,1-6H3,(H,24,28)(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3738 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -6.11976	SlogP: 5.1991	Reactive groups: 0

Topological Properties
Globularity: 0.0201794	Sterimol/B1: 2.52143	Sterimol/B2: 3.6472	Sterimol/B3: 4.39562
Sterimol/B4: 5.06126	Sterimol/L: 22.7268

Surface and Volume Properties
Accessible surface: 713.462	Positive charged surface: 447.902	Negative charged surface: 265.56	Volume: 395.625
Hydrophobic surface: 525.554	Hydrophilic surface: 187.908

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.