MMsINC Database Search


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MMsINC code: MMs03412253

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ccccc1NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.123 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.91248	SlogP: 3.5707	Reactive groups: 0

Topological Properties
Globularity: 0.102714	Sterimol/B1: 2.09111	Sterimol/B2: 4.10661	Sterimol/B3: 5.41412
Sterimol/B4: 7.8454	Sterimol/L: 19.2309

Surface and Volume Properties
Accessible surface: 675.356	Positive charged surface: 468.504	Negative charged surface: 201.054	Volume: 376.875
Hydrophobic surface: 572.746	Hydrophilic surface: 102.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.