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MMsINC code: MMs02599061

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O1CCN(CC1)c1c2ncc(C(O)=O)c(N3CCN(CC3)c3ccccc3)c2ccc1

InChI:

InChI=1/C24H26N4O3/c29-24(30)20-17-25-22-19(7-4-8-21(22)27-13-15-31-16-14-27)23(20)28-11-9-26(10-12-28)18-5-2-1-3-6-18/h1-8,17H,9-16H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=338.709 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -3.95971	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.0642292	Sterimol/B1: 3.43517	Sterimol/B2: 3.53216	Sterimol/B3: 3.75075
Sterimol/B4: 8.22021	Sterimol/L: 19.4586

Surface and Volume Properties
Accessible surface: 670.446	Positive charged surface: 498.097	Negative charged surface: 169.87	Volume: 397.125
Hydrophobic surface: 532.698	Hydrophilic surface: 137.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02599062
OTAVA-ZINC05511109