MMsINC Database Search


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MMsINC code: MMs03028994

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1cc(N)c(N2CCC(CC2)c2ccccc2)cc1

InChI:

InChI=1/C16H19N3/c17-15-12-18-9-6-16(15)19-10-7-14(8-11-19)13-4-2-1-3-5-13/h1-6,9,12,14H,7-8,10-11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.227 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.03134	SlogP: 3.0478	Reactive groups: 0

Topological Properties
Globularity: 0.0667182	Sterimol/B1: 3.59459	Sterimol/B2: 3.65171	Sterimol/B3: 3.87729
Sterimol/B4: 4.49402	Sterimol/L: 15.3867

Surface and Volume Properties
Accessible surface: 495.738	Positive charged surface: 363.881	Negative charged surface: 131.857	Volume: 264
Hydrophobic surface: 419.191	Hydrophilic surface: 76.547

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.