MMsINC Database Search


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MMsINC code: MMs00198504

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(N(CC)CC)c1cnn(c1NC(=O)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N4O2/c1-3-25(4-2)22(28)19-16-23-26(18-13-9-6-10-14-18)21(19)24-20(27)15-17-11-7-5-8-12-17/h5-14,16H,3-4,15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.362 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.57607	SlogP: 3.53547	Reactive groups: 0

Topological Properties
Globularity: 0.13571	Sterimol/B1: 2.39298	Sterimol/B2: 2.58038	Sterimol/B3: 5.90405
Sterimol/B4: 9.17077	Sterimol/L: 15.5097

Surface and Volume Properties
Accessible surface: 640.629	Positive charged surface: 402.266	Negative charged surface: 238.363	Volume: 375.25
Hydrophobic surface: 551.387	Hydrophilic surface: 89.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.