MMsINC Database Search


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MMsINC code: MMs03411912

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C1N(c2c(N(c3nc(ncc13)-c1ccccc1)CC)cccc2)C

InChI:

InChI=1/C20H18N4O/c1-3-24-17-12-8-7-11-16(17)23(2)20(25)15-13-21-18(22-19(15)24)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.012 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.58164	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.161925	Sterimol/B1: 2.43818	Sterimol/B2: 4.36571	Sterimol/B3: 5.56409
Sterimol/B4: 7.34149	Sterimol/L: 15.1059

Surface and Volume Properties
Accessible surface: 566.713	Positive charged surface: 361.388	Negative charged surface: 200.111	Volume: 321.375
Hydrophobic surface: 492.214	Hydrophilic surface: 74.499

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.