MMsINC Database Search


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MMsINC code: MMs01980942

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccc(cc1C)C)c1ncccc1

InChI:

InChI=1/C23H21N3O/c1-15-8-11-19(16(2)14-15)26-22(20-7-3-4-12-24-20)18-10-9-17-6-5-13-25-21(17)23(18)27/h3-14,22,26-27H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.301 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.4729	SlogP: 5.24924	Reactive groups: 0

Topological Properties
Globularity: 0.15688	Sterimol/B1: 2.77687	Sterimol/B2: 3.62719	Sterimol/B3: 5.49574
Sterimol/B4: 7.81554	Sterimol/L: 17.0668

Surface and Volume Properties
Accessible surface: 623.427	Positive charged surface: 393.007	Negative charged surface: 225.273	Volume: 355.125
Hydrophobic surface: 565.863	Hydrophilic surface: 57.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.