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MMsINC code: MMs02029788

Type: Neutral
Formula: C₂₃H₃₀N₆O₂

SMILES:

O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C23H30N6O2/c1-17-7-9-18(10-8-17)27-13-6-14-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)16-15-26-11-4-3-5-12-26/h7-10H,3-6,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0616 kcal/mol

Physical Properties
Molecular Weight: 422.533 g/mol	logS: -4.51791	SlogP: 3.49762	Reactive groups: 0

Topological Properties
Globularity: 0.02659	Sterimol/B1: 3.21112	Sterimol/B2: 3.4114	Sterimol/B3: 3.87635
Sterimol/B4: 7.54842	Sterimol/L: 21.4848

Surface and Volume Properties
Accessible surface: 709.4	Positive charged surface: 540.544	Negative charged surface: 168.856	Volume: 407.5
Hydrophobic surface: 625.245	Hydrophilic surface: 84.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02029789
IFLAB-ZINC04249158