MMsINC Database Search


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MMsINC code: MMs00898344

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1Nc2cc(ccc2Nc2c1cccc2)C(=O)N(CCc1ncccc1)C

InChI:

InChI=1/C22H20N4O2/c1-26(13-11-16-6-4-5-12-23-16)22(28)15-9-10-19-20(14-15)25-21(27)17-7-2-3-8-18(17)24-19/h2-10,12,14,24H,11,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.604 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.09398	SlogP: 3.70557	Reactive groups: 0

Topological Properties
Globularity: 0.0766602	Sterimol/B1: 2.17454	Sterimol/B2: 3.52463	Sterimol/B3: 4.92995
Sterimol/B4: 6.82148	Sterimol/L: 19.217

Surface and Volume Properties
Accessible surface: 639.268	Positive charged surface: 415.822	Negative charged surface: 223.446	Volume: 357.25
Hydrophobic surface: 518.126	Hydrophilic surface: 121.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.