MMsINC Database Search


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MMsINC code: MMs01058517

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C23H24N4O2/c1-3-13-26-20-12-8-6-10-17(20)18-14-24-27(23(29)22(18)26)15-21(28)25-19-11-7-5-9-16(19)4-2/h5-12,14H,3-4,13,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.381 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.32459	SlogP: 4.30847	Reactive groups: 0

Topological Properties
Globularity: 0.0877547	Sterimol/B1: 2.20172	Sterimol/B2: 3.25505	Sterimol/B3: 5.33008
Sterimol/B4: 9.25535	Sterimol/L: 18.081

Surface and Volume Properties
Accessible surface: 673.559	Positive charged surface: 421.796	Negative charged surface: 246.175	Volume: 379.625
Hydrophobic surface: 538.816	Hydrophilic surface: 134.743

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.