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MMsINC code: MMs01848418

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

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

InChI:

InChI=1/C22H30N4O2/c1-3-5-7-11-15-28-22(27)18-19-21(26(20(18)23)14-10-6-4-2)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)=75.1505 kcal/mol

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

Topological Properties
Globularity: 0.0685814	Sterimol/B1: 2.335	Sterimol/B2: 5.12256	Sterimol/B3: 6.10195
Sterimol/B4: 9.64472	Sterimol/L: 20.1558

Surface and Volume Properties
Accessible surface: 752.443	Positive charged surface: 533.236	Negative charged surface: 219.207	Volume: 392.5
Hydrophobic surface: 588.392	Hydrophilic surface: 164.051

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.