MMsINC Database Search


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MMsINC code: MMs01131214

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

o1nc(nc1-c1ccccc1)CC(=O)N1CC(N(CC1)C(=O)CCc1ccccc1)C

InChI:

InChI=1/C24H26N4O3/c1-18-17-27(14-15-28(18)22(29)13-12-19-8-4-2-5-9-19)23(30)16-21-25-24(31-26-21)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.185 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -5.53926	SlogP: 2.97114	Reactive groups: 0

Topological Properties
Globularity: 0.0535776	Sterimol/B1: 2.30733	Sterimol/B2: 3.7466	Sterimol/B3: 5.16203
Sterimol/B4: 8.46786	Sterimol/L: 22.4883

Surface and Volume Properties
Accessible surface: 736.308	Positive charged surface: 461.933	Negative charged surface: 274.376	Volume: 407.625
Hydrophobic surface: 621.254	Hydrophilic surface: 115.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.