MMsINC Database Search


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MMsINC code: MMs02697146

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

n1c2c(n(CC)c1NC1CCCC1)cccc2

InChI:

InChI=1/C14H19N3/c1-2-17-13-10-6-5-9-12(13)16-14(17)15-11-7-3-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5215 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -3.37992	SlogP: 3.6771	Reactive groups: 0

Topological Properties
Globularity: 0.0789462	Sterimol/B1: 2.52953	Sterimol/B2: 3.06256	Sterimol/B3: 3.7685
Sterimol/B4: 7.83715	Sterimol/L: 13.876

Surface and Volume Properties
Accessible surface: 476.795	Positive charged surface: 334.544	Negative charged surface: 142.251	Volume: 244.75
Hydrophobic surface: 427.558	Hydrophilic surface: 49.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.