MMsINC Database Search


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MMsINC code: MMs02037520

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C24H27N5O2/c1-18-3-7-20(8-4-18)25-22-11-12-23(27-26-22)28-13-15-29(16-14-28)24(30)17-19-5-9-21(31-2)10-6-19/h3-12H,13-17H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.071 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -4.8589	SlogP: 3.42849	Reactive groups: 0

Topological Properties
Globularity: 0.0365321	Sterimol/B1: 2.18136	Sterimol/B2: 4.01421	Sterimol/B3: 4.08798
Sterimol/B4: 8.47181	Sterimol/L: 23.2864

Surface and Volume Properties
Accessible surface: 738.304	Positive charged surface: 513.895	Negative charged surface: 224.409	Volume: 411.75
Hydrophobic surface: 641.529	Hydrophilic surface: 96.775

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.