MMsINC Database Search


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MMsINC code: MMs00862333

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1cc2nc3n(CCN(C3)c3ccccc3)c2cc1)c1ccccc1

InChI:

InChI=1/C23H20N4O/c28-23(17-7-3-1-4-8-17)24-18-11-12-21-20(15-18)25-22-16-26(13-14-27(21)22)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.719 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.34455	SlogP: 4.8416	Reactive groups: 0

Topological Properties
Globularity: 0.0111086	Sterimol/B1: 2.59385	Sterimol/B2: 3.38324	Sterimol/B3: 3.79658
Sterimol/B4: 5.50922	Sterimol/L: 21.8338

Surface and Volume Properties
Accessible surface: 642.015	Positive charged surface: 382.376	Negative charged surface: 259.639	Volume: 360.625
Hydrophobic surface: 566.482	Hydrophilic surface: 75.533

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

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Ions/Tautomers related molecules: no related molecules available.