MMsINC Database Search


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MMsINC code: MMs01162562

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

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

InChI:

InChI=1/C24H27N5O2/c1-4-31-21-13-9-8-12-20(21)26-24(30)29-15-14-19-18(16-29)23(28(2)3)27-22(25-19)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)=114.49 kcal/mol

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

Topological Properties
Globularity: 0.0492352	Sterimol/B1: 2.42574	Sterimol/B2: 3.56639	Sterimol/B3: 4.08518
Sterimol/B4: 9.65531	Sterimol/L: 18.7222

Surface and Volume Properties
Accessible surface: 736.419	Positive charged surface: 521.825	Negative charged surface: 208.857	Volume: 410.375
Hydrophobic surface: 660.627	Hydrophilic surface: 75.792

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.