MMsINC Database Search


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MMsINC code: MMs01860737

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)CCCCCC)cccc2

InChI:

InChI=1/C21H23N3/c1-3-4-5-8-14-24-20-15(2)10-9-11-16(20)19-21(24)23-18-13-7-6-12-17(18)22-19/h6-7,9-13H,3-5,8,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2586 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.6282	SlogP: 5.89282	Reactive groups: 0

Topological Properties
Globularity: 0.0560244	Sterimol/B1: 2.16234	Sterimol/B2: 4.30432	Sterimol/B3: 4.38833
Sterimol/B4: 8.89118	Sterimol/L: 16.5352

Surface and Volume Properties
Accessible surface: 612.672	Positive charged surface: 396.051	Negative charged surface: 210.387	Volume: 330.5
Hydrophobic surface: 547.769	Hydrophilic surface: 64.903

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.