MMsINC Database Search


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MMsINC code: MMs02816420

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O(Cc1ccccc1)c1cc2c3ncc4[nH]c5c(c4c3[nH]c2cc1)cccc5

InChI:

InChI=1/C24H17N3O/c1-2-6-15(7-3-1)14-28-16-10-11-20-18(12-16)23-24(27-20)22-17-8-4-5-9-19(17)26-21(22)13-25-23/h1-13,26-27H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.921 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -6.18698	SlogP: 6.196	Reactive groups: 0

Topological Properties
Globularity: 0.0196849	Sterimol/B1: 3.61717	Sterimol/B2: 3.61837	Sterimol/B3: 4.53324
Sterimol/B4: 5.34483	Sterimol/L: 21.1532

Surface and Volume Properties
Accessible surface: 634.636	Positive charged surface: 351.087	Negative charged surface: 266.511	Volume: 351.375
Hydrophobic surface: 569.717	Hydrophilic surface: 64.919

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.