MMsINC Database Search


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MMsINC code: MMs01851976

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3)CCCCC

InChI:

InChI=1/C22H30N4O2/c1-3-5-7-10-14-26-20(23)18(22(27)28-15-11-6-4-2)19-21(26)25-17-13-9-8-12-16(17)24-19/h8-9,12-13H,3-7,10-11,14-15,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1898 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -6.59434	SlogP: 5.3604	Reactive groups: 0

Topological Properties
Globularity: 0.0780714	Sterimol/B1: 2.26826	Sterimol/B2: 2.34822	Sterimol/B3: 6.06846
Sterimol/B4: 12.383	Sterimol/L: 19.656

Surface and Volume Properties
Accessible surface: 748.371	Positive charged surface: 532.35	Negative charged surface: 216.021	Volume: 392.5
Hydrophobic surface: 585	Hydrophilic surface: 163.371

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.