MMsINC Database Search


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MMsINC code: MMs02716577

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1c(cccc1C)C)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-17-10-9-11-18(2)22(17)26-24(28)21-16-25-27(20-14-7-4-8-15-20)23(21)19-12-5-3-6-13-19/h3-16H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.326 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.2249	SlogP: 5.40844	Reactive groups: 0

Topological Properties
Globularity: 0.0723066	Sterimol/B1: 2.28266	Sterimol/B2: 4.55675	Sterimol/B3: 5.65559
Sterimol/B4: 6.23998	Sterimol/L: 17.4758

Surface and Volume Properties
Accessible surface: 619.578	Positive charged surface: 356.064	Negative charged surface: 263.514	Volume: 369.125
Hydrophobic surface: 583.095	Hydrophilic surface: 36.483

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.