MMsINC Database Search


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MMsINC code: MMs01167280

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H27N5O2/c1-4-28(2)23-18-16-29(24(30)26-20-12-8-9-13-21(20)31-3)15-14-19(18)25-22(27-23)17-10-6-5-7-11-17/h5-13H,4,14-16H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.518 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.63167	SlogP: 4.46487	Reactive groups: 0

Topological Properties
Globularity: 0.114096	Sterimol/B1: 2.09927	Sterimol/B2: 2.15876	Sterimol/B3: 6.70563
Sterimol/B4: 9.18642	Sterimol/L: 19.3416

Surface and Volume Properties
Accessible surface: 715.447	Positive charged surface: 499.003	Negative charged surface: 211.051	Volume: 410.125
Hydrophobic surface: 636.876	Hydrophilic surface: 78.571

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.