MMsINC Database Search


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MMsINC code: MMs00448020

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O=C1N(c2c(-c3n(nc(c13)C)-c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H17N3O/c1-16-21-22(26(24-16)18-12-6-3-7-13-18)19-14-8-9-15-20(19)25(23(21)27)17-10-4-2-5-11-17/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.28972	SlogP: 5.13962	Reactive groups: 0

Topological Properties
Globularity: 0.0690018	Sterimol/B1: 2.10231	Sterimol/B2: 3.31855	Sterimol/B3: 3.96731
Sterimol/B4: 10.0417	Sterimol/L: 16.6639

Surface and Volume Properties
Accessible surface: 591.282	Positive charged surface: 323.765	Negative charged surface: 267.518	Volume: 341.625
Hydrophobic surface: 548.758	Hydrophilic surface: 42.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.