MMsINC Database Search


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MMsINC code: MMs01144833

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

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

InChI:

InChI=1/C23H25N5O2/c1-27(2)22-19-15-28(23(29)24-17-9-11-18(30-3)12-10-17)14-13-20(19)25-21(26-22)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.568 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -5.30446	SlogP: 4.07477	Reactive groups: 0

Topological Properties
Globularity: 0.075527	Sterimol/B1: 2.49406	Sterimol/B2: 2.80275	Sterimol/B3: 5.43391
Sterimol/B4: 7.92459	Sterimol/L: 21.0887

Surface and Volume Properties
Accessible surface: 701.104	Positive charged surface: 506.934	Negative charged surface: 188.917	Volume: 394.625
Hydrophobic surface: 640.469	Hydrophilic surface: 60.635

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.