MMsINC Database Search


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MMsINC code: MMs02299847

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O=C(C)c1cc(Nc2nc3c(c4[nH]c5c(c24)cccc5)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.079 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.35385	SlogP: 5.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0334956	Sterimol/B1: 2.40598	Sterimol/B2: 4.03216	Sterimol/B3: 5.92824
Sterimol/B4: 6.93142	Sterimol/L: 15.7695

Surface and Volume Properties
Accessible surface: 591.03	Positive charged surface: 310.811	Negative charged surface: 265.023	Volume: 340.25
Hydrophobic surface: 522.743	Hydrophilic surface: 68.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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.