MMsINC Database Search


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MMsINC code: MMs01744846

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1N1CC(CC(C1)C)C)-c1ccncc1

InChI:

InChI=1/C20H22N4/c1-14-11-15(2)13-24(12-14)20-17-5-3-4-6-18(17)22-19(23-20)16-7-9-21-10-8-16/h3-10,14-15H,11-13H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6845 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -4.9583	SlogP: 4.1741	Reactive groups: 0

Topological Properties
Globularity: 0.129703	Sterimol/B1: 2.51484	Sterimol/B2: 5.9906	Sterimol/B3: 6.46204
Sterimol/B4: 6.49676	Sterimol/L: 14.5314

Surface and Volume Properties
Accessible surface: 574.646	Positive charged surface: 396.74	Negative charged surface: 168.714	Volume: 324
Hydrophobic surface: 488.54	Hydrophilic surface: 86.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.