MMsINC Database Search


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MMsINC code: MMs01176330

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(N(Cc1[nH]cnc1C)Cc1ccc(cc1)-c1ccccc1)c1n(nc(c1)C)C

InChI:

InChI=1/C24H25N5O/c1-17-13-23(28(3)27-17)24(30)29(15-22-18(2)25-16-26-22)14-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-13,16H,14-15H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.706 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -5.25409	SlogP: 5.16164	Reactive groups: 0

Topological Properties
Globularity: 0.108726	Sterimol/B1: 2.41955	Sterimol/B2: 3.80998	Sterimol/B3: 6.39894
Sterimol/B4: 8.7003	Sterimol/L: 17.8663

Surface and Volume Properties
Accessible surface: 677.174	Positive charged surface: 425.438	Negative charged surface: 241.166	Volume: 396.75
Hydrophobic surface: 596.107	Hydrophilic surface: 81.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.