MMsINC Database Search


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MMsINC code: MMs02077185

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)Cc1ccc(cc1C)C

InChI:

InChI=1/C23H21N3O/c1-15-10-11-17(16(2)12-15)14-22(27)24-19-7-5-6-18(13-19)23-25-20-8-3-4-9-21(20)26-23/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3555 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.46954	SlogP: 5.02791	Reactive groups: 0

Topological Properties
Globularity: 0.0699103	Sterimol/B1: 2.72263	Sterimol/B2: 3.24064	Sterimol/B3: 5.64995
Sterimol/B4: 9.57594	Sterimol/L: 16.4633

Surface and Volume Properties
Accessible surface: 658.906	Positive charged surface: 392.412	Negative charged surface: 266.494	Volume: 357
Hydrophobic surface: 588.262	Hydrophilic surface: 70.644

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.