MMsINC Database Search


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MMsINC code: MMs01174513

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1ccc(cc1)C)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H25N5O/c1-16-9-11-18(12-10-16)24-23(29)28-14-13-20-19(15-28)22(27(2)3)26-21(25-20)17-7-5-4-6-8-17/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)=105.405 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.728	SlogP: 4.37459	Reactive groups: 0

Topological Properties
Globularity: 0.0630903	Sterimol/B1: 2.25397	Sterimol/B2: 5.31875	Sterimol/B3: 6.03068
Sterimol/B4: 6.25425	Sterimol/L: 20.3261

Surface and Volume Properties
Accessible surface: 689.277	Positive charged surface: 477.937	Negative charged surface: 205.794	Volume: 385.5
Hydrophobic surface: 637.358	Hydrophilic surface: 51.919

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.