MMsINC Database Search


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MMsINC code: MMs00546158

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C(NCCC)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C24H19N3O/c1-2-13-25-24(28)15-11-12-20-21(14-15)27-23-19-10-6-4-8-17(19)16-7-3-5-9-18(16)22(23)26-20/h3-12,14H,2,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.135 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.93043	SlogP: 5.2292	Reactive groups: 0

Topological Properties
Globularity: 0.0037957	Sterimol/B1: 2.37505	Sterimol/B2: 2.37584	Sterimol/B3: 6.03278
Sterimol/B4: 6.09655	Sterimol/L: 19.6114

Surface and Volume Properties
Accessible surface: 634.008	Positive charged surface: 360.112	Negative charged surface: 251.753	Volume: 361.125
Hydrophobic surface: 530.611	Hydrophilic surface: 103.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.