MMsINC Database Search


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MMsINC code: MMs00361174

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

OCCCNC(=O)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C24H19N3O2/c28-13-5-12-25-24(29)15-10-11-20-21(14-15)27-23-19-9-4-2-7-17(19)16-6-1-3-8-18(16)22(23)26-20/h1-4,6-11,14,28H,5,12-13H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.703 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.40068	SlogP: 4.2016	Reactive groups: 0

Topological Properties
Globularity: 0.00347845	Sterimol/B1: 2.37401	Sterimol/B2: 2.37719	Sterimol/B3: 3.35707
Sterimol/B4: 8.77843	Sterimol/L: 20.5569

Surface and Volume Properties
Accessible surface: 651.557	Positive charged surface: 378.298	Negative charged surface: 251.116	Volume: 367.5
Hydrophobic surface: 515.708	Hydrophilic surface: 135.849

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.