MMsINC Database Search


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MMsINC code: MMs02118422

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

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

InChI:

InChI=1/C23H17N3O2/c1-16-5-7-18(8-6-16)23(27)28-19-11-9-17(10-12-19)22-25-15-13-21(26-22)20-4-2-3-14-24-20/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.41 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.66722	SlogP: 4.73322	Reactive groups: 0

Topological Properties
Globularity: 0.0209113	Sterimol/B1: 3.47369	Sterimol/B2: 3.72408	Sterimol/B3: 4.28715
Sterimol/B4: 6.56379	Sterimol/L: 21.6796

Surface and Volume Properties
Accessible surface: 658.079	Positive charged surface: 394.898	Negative charged surface: 257.728	Volume: 357.75
Hydrophobic surface: 583.977	Hydrophilic surface: 74.102

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.