MMsINC Database Search


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MMsINC code: MMs00927596

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(CC)c1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H21N3O/c1-3-27-19-14-12-18(13-15-19)24-23-20-6-4-5-7-21(20)25-22(26-23)17-10-8-16(2)9-11-17/h4-15H,3H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9819 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.60317	SlogP: 5.74752	Reactive groups: 0

Topological Properties
Globularity: 0.0295869	Sterimol/B1: 2.6839	Sterimol/B2: 3.50167	Sterimol/B3: 4.95113
Sterimol/B4: 8.86903	Sterimol/L: 17.0106

Surface and Volume Properties
Accessible surface: 649.294	Positive charged surface: 383.402	Negative charged surface: 253.994	Volume: 360.125
Hydrophobic surface: 573.742	Hydrophilic surface: 75.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.