MMsINC Database Search


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MMsINC code: MMs00555897

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCCCC2)cc1NC1CC1

InChI:

InChI=1/C14H19N3O2/c18-17(19)14-7-6-12(16-8-2-1-3-9-16)10-13(14)15-11-4-5-11/h6-7,10-11,15H,1-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.385 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -3.20551	SlogP: 3.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0578828	Sterimol/B1: 3.11063	Sterimol/B2: 3.23446	Sterimol/B3: 3.59589
Sterimol/B4: 6.73626	Sterimol/L: 13.2033

Surface and Volume Properties
Accessible surface: 492.831	Positive charged surface: 310.784	Negative charged surface: 182.046	Volume: 256
Hydrophobic surface: 355.524	Hydrophilic surface: 137.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.