MMsINC Database Search


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MMsINC code: MMs03632164

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccnc1

InChI:

InChI=1/C23H24N4O/c1-2-3-4-5-13-28-19-10-8-17(9-11-19)20-14-22(18-7-6-12-26-16-18)27-23(25)21(20)15-24/h6-12,14,16H,2-5,13H2,1H3,(H2,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4869 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -6.19825	SlogP: 5.22358	Reactive groups: 0

Topological Properties
Globularity: 0.0177918	Sterimol/B1: 2.91016	Sterimol/B2: 3.72595	Sterimol/B3: 5.26113
Sterimol/B4: 7.44793	Sterimol/L: 21.9565

Surface and Volume Properties
Accessible surface: 703.134	Positive charged surface: 473.833	Negative charged surface: 218.741	Volume: 380.875
Hydrophobic surface: 521.346	Hydrophilic surface: 181.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.