MMsINC Database Search


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MMsINC code: MMs00381741

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1CCCC

InChI:

InChI=1/C21H26N4O2/c1-5-6-7-20-24-19-12-18(23-15(3)26)14(2)22-21(19)25(20)13-16-8-10-17(27-4)11-9-16/h8-12H,5-7,13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8882 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -5.24313	SlogP: 4.36399	Reactive groups: 0

Topological Properties
Globularity: 0.0876999	Sterimol/B1: 2.31866	Sterimol/B2: 3.55252	Sterimol/B3: 4.12398
Sterimol/B4: 13.2877	Sterimol/L: 15.8493

Surface and Volume Properties
Accessible surface: 676.532	Positive charged surface: 475.022	Negative charged surface: 201.51	Volume: 370
Hydrophobic surface: 563.668	Hydrophilic surface: 112.864

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.