MMsINC Database Search


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MMsINC code: MMs01237507

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc2c(n1C)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H25N5O/c1-15-14-20(25-21(29)16-10-12-17(13-11-16)23(2,3)4)28(26-15)22-24-18-8-6-7-9-19(18)27(22)5/h6-14H,1-5H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.012 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -7.06846	SlogP: 4.97642	Reactive groups: 0

Topological Properties
Globularity: 0.0214832	Sterimol/B1: 2.22652	Sterimol/B2: 3.61973	Sterimol/B3: 3.62889
Sterimol/B4: 11.8605	Sterimol/L: 16.9263

Surface and Volume Properties
Accessible surface: 676.18	Positive charged surface: 417.873	Negative charged surface: 258.306	Volume: 389
Hydrophobic surface: 574.228	Hydrophilic surface: 101.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.