MMsINC Database Search


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MMsINC code: MMs03263124

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O1CCN(CC1)C(n1nnc2c1c(ccc2)C(O)c1cc(ccc1)C)=C(C)C

InChI:

InChI=1/C22H26N4O2/c1-15(2)22(25-10-12-28-13-11-25)26-20-18(8-5-9-19(20)23-24-26)21(27)17-7-4-6-16(3)14-17/h4-9,14,21,27H,10-13H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.185 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.90452	SlogP: 3.45752	Reactive groups: 0

Topological Properties
Globularity: 0.316576	Sterimol/B1: 2.99155	Sterimol/B2: 4.07316	Sterimol/B3: 5.57911
Sterimol/B4: 8.68092	Sterimol/L: 14.4819

Surface and Volume Properties
Accessible surface: 580.328	Positive charged surface: 366.892	Negative charged surface: 213.436	Volume: 375.875
Hydrophobic surface: 486.475	Hydrophilic surface: 93.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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.