MMsINC Database Search


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MMsINC code: MMs02118423

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O(C(=O)Cc1ccccc1)c1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

InChI=1/C23H17N3O2/c27-22(16-17-6-2-1-3-7-17)28-19-11-9-18(10-12-19)23-25-15-13-21(26-23)20-8-4-5-14-24-20/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.632 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.25477	SlogP: 4.35367	Reactive groups: 0

Topological Properties
Globularity: 0.0479773	Sterimol/B1: 2.35778	Sterimol/B2: 4.23626	Sterimol/B3: 5.7106
Sterimol/B4: 6.27382	Sterimol/L: 19.9108

Surface and Volume Properties
Accessible surface: 668.933	Positive charged surface: 406.888	Negative charged surface: 256.645	Volume: 356.375
Hydrophobic surface: 596.432	Hydrophilic surface: 72.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.