MMsINC Database Search


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MMsINC code: MMs00378893

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)CCCC)C(C)(C)C

InChI:

InChI=1/C23H30N4O/c1-6-7-13-20-25-19-14-18(26-22(28)23(3,4)5)16(2)24-21(19)27(20)15-17-11-9-8-10-12-17/h8-12,14H,6-7,13,15H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9801 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -5.79806	SlogP: 5.38159	Reactive groups: 0

Topological Properties
Globularity: 0.0671043	Sterimol/B1: 2.33262	Sterimol/B2: 3.30277	Sterimol/B3: 4.66556
Sterimol/B4: 10.8193	Sterimol/L: 17.062

Surface and Volume Properties
Accessible surface: 692.148	Positive charged surface: 465.501	Negative charged surface: 226.647	Volume: 399.875
Hydrophobic surface: 565.25	Hydrophilic surface: 126.898

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.