MMsINC Database Search


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MMsINC code: MMs01861233

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c2nc3c(nc2n(CCCC)c1-c1ccccc1C)cccc3

InChI:

InChI=1/C20H20N4/c1-3-4-13-24-19(15-10-6-5-9-14(15)2)23-18-20(24)22-17-12-8-7-11-16(17)21-18/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7382 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -7.67569	SlogP: 5.02142	Reactive groups: 0

Topological Properties
Globularity: 0.107458	Sterimol/B1: 2.41074	Sterimol/B2: 2.76076	Sterimol/B3: 5.35608
Sterimol/B4: 8.95996	Sterimol/L: 15.954

Surface and Volume Properties
Accessible surface: 587.001	Positive charged surface: 367.284	Negative charged surface: 219.717	Volume: 321.625
Hydrophobic surface: 505.48	Hydrophilic surface: 81.521

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.