MMsINC Database Search


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MMsINC code: MMs01210544

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O(Cc1nc(nc(N2CCN(CC2)C(=O)CC)c1Cc1cc(ccc1)C)C)C

InChI:

InChI=1/C22H30N4O2/c1-5-21(27)25-9-11-26(12-10-25)22-19(14-18-8-6-7-16(2)13-18)20(15-28-4)23-17(3)24-22/h6-8,13H,5,9-12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.819 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.48922	SlogP: 3.15561	Reactive groups: 0

Topological Properties
Globularity: 0.133601	Sterimol/B1: 3.96238	Sterimol/B2: 5.32655	Sterimol/B3: 6.02597
Sterimol/B4: 6.59297	Sterimol/L: 16.9154

Surface and Volume Properties
Accessible surface: 671.524	Positive charged surface: 502.883	Negative charged surface: 168.642	Volume: 391.875
Hydrophobic surface: 578.043	Hydrophilic surface: 93.481

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: no related molecules available.