MMsINC Database Search


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MMsINC code: MMs00905971

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(NC1CCCC1)c1cc2nc3c4c([nH]c3nc2cc1)cccc4

InChI:

InChI=1/C20H18N4O/c25-20(21-13-5-1-2-6-13)12-9-10-16-17(11-12)22-18-14-7-3-4-8-15(14)23-19(18)24-16/h3-4,7-11,13H,1-2,5-6H2,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7882 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.60113	SlogP: 3.9367	Reactive groups: 0

Topological Properties
Globularity: 0.0200287	Sterimol/B1: 2.44589	Sterimol/B2: 3.50667	Sterimol/B3: 3.51589
Sterimol/B4: 6.41415	Sterimol/L: 19.6226

Surface and Volume Properties
Accessible surface: 593.263	Positive charged surface: 366.394	Negative charged surface: 221.026	Volume: 317.625
Hydrophobic surface: 488.228	Hydrophilic surface: 105.035

Pharmacophoric Properties
Hydrogen bond donors: 3	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.