MMsINC Database Search


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MMsINC code: MMs02587891

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1c2nc3c(nc2n(CCCCCC)c1-c1ccccc1)cccc3

InChI:

InChI=1/C21H22N4/c1-2-3-4-10-15-25-20(16-11-6-5-7-12-16)24-19-21(25)23-18-14-9-8-13-17(18)22-19/h5-9,11-14H,2-4,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6751 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -8.23221	SlogP: 5.4932	Reactive groups: 0

Topological Properties
Globularity: 0.041249	Sterimol/B1: 2.25197	Sterimol/B2: 2.30782	Sterimol/B3: 4.17891
Sterimol/B4: 11.5449	Sterimol/L: 16.3618

Surface and Volume Properties
Accessible surface: 622.381	Positive charged surface: 399.622	Negative charged surface: 222.759	Volume: 339.875
Hydrophobic surface: 538.636	Hydrophilic surface: 83.745

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.