MMsINC Database Search


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MMsINC code: MMs01583117

Type: Neutral
Formula: C₂₅H₁₇N₃O

SMILES:

O=C(\C(=C/c1cc2c(nccc2)cc1)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C25H17N3O/c29-24(18-7-2-1-3-8-18)20(25-27-22-10-4-5-11-23(22)28-25)16-17-12-13-21-19(15-17)9-6-14-26-21/h1-16H,(H,27,28)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.428 kcal/mol

Physical Properties
Molecular Weight: 375.431 g/mol	logS: -6.58106	SlogP: 5.5346	Reactive groups: 1

Topological Properties
Globularity: 0.123475	Sterimol/B1: 2.81335	Sterimol/B2: 3.51771	Sterimol/B3: 5.75945
Sterimol/B4: 8.91338	Sterimol/L: 16.7801

Surface and Volume Properties
Accessible surface: 633.199	Positive charged surface: 346.457	Negative charged surface: 281.735	Volume: 365.875
Hydrophobic surface: 553.211	Hydrophilic surface: 79.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.