MMsINC Database Search


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MMsINC code: MMs02137444

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C16H23N3O2/c20-16(19-7-3-1-2-4-8-19)14-5-6-15(17-13-14)18-9-11-21-12-10-18/h5-6,13H,1-4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.426 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -1.65295	SlogP: 1.9344	Reactive groups: 0

Topological Properties
Globularity: 0.0810527	Sterimol/B1: 2.78489	Sterimol/B2: 3.0884	Sterimol/B3: 4.8716
Sterimol/B4: 4.97231	Sterimol/L: 15.371

Surface and Volume Properties
Accessible surface: 519.902	Positive charged surface: 423.711	Negative charged surface: 96.1902	Volume: 287.5
Hydrophobic surface: 458.222	Hydrophilic surface: 61.68

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.