MMsINC Database Search


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MMsINC code: MMs01606238

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H21N3O/c1-15(2)16-7-9-18(10-8-16)23(27)24-19-13-11-17(12-14-19)22-25-20-5-3-4-6-21(20)26-22/h3-15H,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)=90.0102 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.96459	SlogP: 5.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0143957	Sterimol/B1: 2.02146	Sterimol/B2: 3.70785	Sterimol/B3: 4.24261
Sterimol/B4: 4.75949	Sterimol/L: 22.1435

Surface and Volume Properties
Accessible surface: 661.982	Positive charged surface: 383.383	Negative charged surface: 278.6	Volume: 357.25
Hydrophobic surface: 545.444	Hydrophilic surface: 116.538

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.