MMsINC Database Search


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MMsINC code: MMs02612535

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(n1nc(c(c1)-c1c2c(ncc1)cccc2)-c1cccnc1)C(C)(C)C

InChI:

InChI=1/C22H20N4O/c1-22(2,3)21(27)26-14-18(20(25-26)15-7-6-11-23-13-15)16-10-12-24-19-9-5-4-8-17(16)19/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.477 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.86687	SlogP: 4.8466	Reactive groups: 0

Topological Properties
Globularity: 0.171252	Sterimol/B1: 3.54767	Sterimol/B2: 4.44546	Sterimol/B3: 4.64626
Sterimol/B4: 7.3837	Sterimol/L: 15.3725

Surface and Volume Properties
Accessible surface: 596.19	Positive charged surface: 383.628	Negative charged surface: 209.845	Volume: 352
Hydrophobic surface: 462.781	Hydrophilic surface: 133.409

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.