MMsINC Database Search


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MMsINC code: MMs00307284

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O(CCCC)c1ccc(cc1)-c1nn(nn1)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N4O/c1-5-6-15-27-20-13-9-18(10-14-20)21-23-25-26(24-21)16-17-7-11-19(12-8-17)22(2,3)4/h7-14H,5-6,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.827 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -6.79719	SlogP: 5.1312	Reactive groups: 0

Topological Properties
Globularity: 0.0428638	Sterimol/B1: 2.83252	Sterimol/B2: 3.89859	Sterimol/B3: 4.12388
Sterimol/B4: 7.52928	Sterimol/L: 20.9613

Surface and Volume Properties
Accessible surface: 706.411	Positive charged surface: 459.479	Negative charged surface: 246.932	Volume: 379.5
Hydrophobic surface: 557.156	Hydrophilic surface: 149.255

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.