MMsINC Database Search


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MMsINC code: MMs01031523

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O=C(Nc1cc(NC(=O)Nc2ccc(cc2)C)c(nc1C)C)Nc1ccc(cc1)C

InChI:

InChI=1/C23H25N5O2/c1-14-5-9-18(10-6-14)25-22(29)27-20-13-21(17(4)24-16(20)3)28-23(30)26-19-11-7-15(2)8-12-19/h5-13H,1-4H3,(H2,25,27,29)(H2,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.798 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -5.4357	SlogP: 5.60328	Reactive groups: 0

Topological Properties
Globularity: 0.0977846	Sterimol/B1: 2.18416	Sterimol/B2: 2.79787	Sterimol/B3: 4.98501
Sterimol/B4: 12.4304	Sterimol/L: 14.1402

Surface and Volume Properties
Accessible surface: 720.721	Positive charged surface: 467.635	Negative charged surface: 253.086	Volume: 395.375
Hydrophobic surface: 615.99	Hydrophilic surface: 104.731

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.