MMsINC Database Search


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MMsINC code: MMs01252244

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O(CC(=O)NC(C)c1nc2c(n1CCCC)cccc2)C

InChI:

InChI=1/C16H23N3O2/c1-4-5-10-19-14-9-7-6-8-13(14)18-16(19)12(2)17-15(20)11-21-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6476 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.19059	SlogP: 3.0219	Reactive groups: 0

Topological Properties
Globularity: 0.150642	Sterimol/B1: 2.52088	Sterimol/B2: 2.81229	Sterimol/B3: 5.64734
Sterimol/B4: 10.225	Sterimol/L: 15.891

Surface and Volume Properties
Accessible surface: 582.589	Positive charged surface: 415.453	Negative charged surface: 167.135	Volume: 296.75
Hydrophobic surface: 470.491	Hydrophilic surface: 112.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.