MMsINC Database Search


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MMsINC code: MMs01810915

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n12nc(C)c(c1N=C(C=C2N1CCCC1)CCC)-c1ccccc1

InChI:

InChI=1/C20H24N4/c1-3-9-17-14-18(23-12-7-8-13-23)24-20(21-17)19(15(2)22-24)16-10-5-4-6-11-16/h4-6,10-11,14H,3,7-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3402 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -5.17239	SlogP: 4.63892	Reactive groups: 0

Topological Properties
Globularity: 0.058184	Sterimol/B1: 2.0015	Sterimol/B2: 3.18175	Sterimol/B3: 3.63624
Sterimol/B4: 11.038	Sterimol/L: 15.91

Surface and Volume Properties
Accessible surface: 612.967	Positive charged surface: 443.62	Negative charged surface: 169.347	Volume: 336.625
Hydrophobic surface: 567.139	Hydrophilic surface: 45.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.