MMsINC Database Search


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MMsINC code: MMs01831776

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C23H25N3O/c1-16-7-6-8-20-21(15-17(2)24-22(16)20)25-19-11-9-18(10-12-19)23(27)26-13-4-3-5-14-26/h6-12,15H,3-5,13-14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.615 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.86189	SlogP: 5.22134	Reactive groups: 0

Topological Properties
Globularity: 0.027875	Sterimol/B1: 2.89453	Sterimol/B2: 3.81508	Sterimol/B3: 5.03821
Sterimol/B4: 5.6242	Sterimol/L: 19.0692

Surface and Volume Properties
Accessible surface: 643.64	Positive charged surface: 427.343	Negative charged surface: 210.827	Volume: 363.25
Hydrophobic surface: 589.924	Hydrophilic surface: 53.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.