MMsINC Database Search


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MMsINC code: MMs01034537

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1ccccc1)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C23H22N4O/c1-18-21(23(28)25(2)17-19-11-5-3-6-12-19)22(26-15-9-10-16-26)27(24-18)20-13-7-4-8-14-20/h3-16H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.794 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.13257	SlogP: 4.51002	Reactive groups: 0

Topological Properties
Globularity: 0.105998	Sterimol/B1: 2.07563	Sterimol/B2: 3.34706	Sterimol/B3: 4.22279
Sterimol/B4: 9.62055	Sterimol/L: 15.3166

Surface and Volume Properties
Accessible surface: 598.411	Positive charged surface: 355.104	Negative charged surface: 243.307	Volume: 371.875
Hydrophobic surface: 539.471	Hydrophilic surface: 58.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.