MMsINC Database Search


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MMsINC code: MMs01150375

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N(CC)C)-c3ccccc3)CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.759 kcal/mol

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

Topological Properties
Globularity: 0.082152	Sterimol/B1: 2.09032	Sterimol/B2: 3.50821	Sterimol/B3: 5.13969
Sterimol/B4: 9.92528	Sterimol/L: 21.0536

Surface and Volume Properties
Accessible surface: 727.291	Positive charged surface: 505.878	Negative charged surface: 215.713	Volume: 412.25
Hydrophobic surface: 640.25	Hydrophilic surface: 87.041

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.