MMsINC Database Search


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MMsINC code: MMs00870945

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(CCCC)C(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1C)C

InChI:

InChI=1/C23H23N3O2/c1-4-5-12-25-22(27)18-14-17-8-6-7-9-20(17)26(21(18)24-23(25)28)19-11-10-15(2)13-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2498 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.3747	SlogP: 4.99934	Reactive groups: 0

Topological Properties
Globularity: 0.0911719	Sterimol/B1: 3.13528	Sterimol/B2: 5.0686	Sterimol/B3: 5.18731
Sterimol/B4: 7.96944	Sterimol/L: 16.611

Surface and Volume Properties
Accessible surface: 641.47	Positive charged surface: 398.303	Negative charged surface: 243.167	Volume: 370.375
Hydrophobic surface: 542.127	Hydrophilic surface: 99.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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.