MMsINC Database Search


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MMsINC code: MMs00863077

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCCc1nc2c(n1Cc1ccccc1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C24H23N3O/c1-18-8-7-11-20(16-18)24(28)25-15-14-23-26-21-12-5-6-13-22(21)27(23)17-19-9-3-2-4-10-19/h2-13,16H,14-15,17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1604 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.74773	SlogP: 4.63189	Reactive groups: 0

Topological Properties
Globularity: 0.0462951	Sterimol/B1: 2.7083	Sterimol/B2: 4.5181	Sterimol/B3: 4.79631
Sterimol/B4: 7.24276	Sterimol/L: 18.4421

Surface and Volume Properties
Accessible surface: 671.056	Positive charged surface: 386.197	Negative charged surface: 284.859	Volume: 377.5
Hydrophobic surface: 596.983	Hydrophilic surface: 74.073

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.