MMsINC Database Search


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MMsINC code: MMs00706685

Type: Neutral
Formula: C₂₉H₂₀N₄

SMILES:

n1c2c(ncc1-c1ccc(cc1)Cc1ccc(cc1)-c1nc3c(nc1)cccc3)cccc2

InChI:

InChI=1/C29H20N4/c1-3-7-26-24(5-1)30-18-28(32-26)22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)29-19-31-25-6-2-4-8-27(25)33-29/h1-16,18-19H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.902 kcal/mol

Physical Properties
Molecular Weight: 424.507 g/mol	logS: -6.89002	SlogP: 6.49777	Reactive groups: 0

Topological Properties
Globularity: 0.0747795	Sterimol/B1: 2.11266	Sterimol/B2: 3.97737	Sterimol/B3: 4.31486
Sterimol/B4: 8.19255	Sterimol/L: 22.0447

Surface and Volume Properties
Accessible surface: 730.444	Positive charged surface: 413.681	Negative charged surface: 305.692	Volume: 418.25
Hydrophobic surface: 649.073	Hydrophilic surface: 81.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.