MMsINC Database Search


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MMsINC code: MMs00361178

Type: Neutral
Formula: C₂₈H₁₉N₃O

SMILES:

O=C(N(C)c1ccccc1)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C28H19N3O/c1-31(19-9-3-2-4-10-19)28(32)18-15-16-24-25(17-18)30-27-23-14-8-6-12-21(23)20-11-5-7-13-22(20)26(27)29-24/h2-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.258 kcal/mol

Physical Properties
Molecular Weight: 413.48 g/mol	logS: -8.11932	SlogP: 6.366	Reactive groups: 0

Topological Properties
Globularity: 0.00937806	Sterimol/B1: 2.27934	Sterimol/B2: 3.53541	Sterimol/B3: 4.05241
Sterimol/B4: 7.97892	Sterimol/L: 20.1558

Surface and Volume Properties
Accessible surface: 661.056	Positive charged surface: 358.51	Negative charged surface: 282.572	Volume: 397.75
Hydrophobic surface: 595.952	Hydrophilic surface: 65.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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.