MMsINC Database Search


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MMsINC code: MMs01806802

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(NCCc1ccccc1)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

InChI=1/C23H25N5O/c1-15(2)14-28-21(24)19(23(29)25-13-12-16-8-4-3-5-9-16)20-22(28)27-18-11-7-6-10-17(18)26-20/h3-11,15H,12-14,24H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.05 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.2848	SlogP: 4.06157	Reactive groups: 0

Topological Properties
Globularity: 0.0423134	Sterimol/B1: 2.30456	Sterimol/B2: 2.77196	Sterimol/B3: 4.90369
Sterimol/B4: 11.2092	Sterimol/L: 18.0953

Surface and Volume Properties
Accessible surface: 699.62	Positive charged surface: 439.021	Negative charged surface: 260.6	Volume: 386.625
Hydrophobic surface: 545.72	Hydrophilic surface: 153.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.