MMsINC Database Search


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MMsINC code: MMs01062606

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)N1CCCc2c1cccc2)c1ncccc1

InChI:

InChI=1/C23H17N3O3/c27-21(25-13-5-7-15-6-1-2-8-19(15)25)16-10-11-17-18(14-16)23(29)26(22(17)28)20-9-3-4-12-24-20/h1-4,6,8-12,14H,5,7,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.27 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -5.06135	SlogP: 3.47517	Reactive groups: 0

Topological Properties
Globularity: 0.0295436	Sterimol/B1: 3.22078	Sterimol/B2: 3.23669	Sterimol/B3: 3.76714
Sterimol/B4: 5.93738	Sterimol/L: 20.0114

Surface and Volume Properties
Accessible surface: 618.398	Positive charged surface: 368.098	Negative charged surface: 250.3	Volume: 352.625
Hydrophobic surface: 504.469	Hydrophilic surface: 113.929

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.