MMsINC Database Search


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MMsINC code: MMs00414368

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(c1ccc(NC(=O)C2CCN(CC2)c2nccnc2)cc1)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c27-22(17-10-14-26(15-11-17)21-16-23-12-13-24-21)25-18-6-8-20(9-7-18)28-19-4-2-1-3-5-19/h1-9,12-13,16-17H,10-11,14-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.713 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.19527	SlogP: 4.124	Reactive groups: 0

Topological Properties
Globularity: 0.0332527	Sterimol/B1: 2.6093	Sterimol/B2: 3.03316	Sterimol/B3: 4.45671
Sterimol/B4: 5.66026	Sterimol/L: 22.3806

Surface and Volume Properties
Accessible surface: 656.902	Positive charged surface: 463.056	Negative charged surface: 193.847	Volume: 362.25
Hydrophobic surface: 586.842	Hydrophilic surface: 70.06

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.