MMsINC Database Search


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MMsINC code: MMs00917431

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CCn1c2c(nc1CNc1cc(ccc1)C)cccc2)c1ccccc1

InChI:

InChI=1/C23H23N3O/c1-18-8-7-9-19(16-18)24-17-23-25-21-12-5-6-13-22(21)26(23)14-15-27-20-10-3-2-4-11-20/h2-13,16,24H,14-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9297 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.41341	SlogP: 5.56862	Reactive groups: 0

Topological Properties
Globularity: 0.14941	Sterimol/B1: 2.2668	Sterimol/B2: 3.60273	Sterimol/B3: 5.58435
Sterimol/B4: 9.1546	Sterimol/L: 15.9612

Surface and Volume Properties
Accessible surface: 665.357	Positive charged surface: 392.565	Negative charged surface: 272.792	Volume: 366.875
Hydrophobic surface: 618.948	Hydrophilic surface: 46.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.