MMsINC Database Search


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MMsINC code: MMs03211092

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1NCC(CCCC)CC

InChI:

InChI=1/C14H22N2O2/c1-3-5-8-12(4-2)11-15-13-9-6-7-10-14(13)16(17)18/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6755 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -4.7632	SlogP: 4.2231	Reactive groups: 0

Topological Properties
Globularity: 0.0801183	Sterimol/B1: 2.71704	Sterimol/B2: 4.48533	Sterimol/B3: 4.81946
Sterimol/B4: 5.09142	Sterimol/L: 16.1271

Surface and Volume Properties
Accessible surface: 510.397	Positive charged surface: 309.205	Negative charged surface: 201.192	Volume: 261.5
Hydrophobic surface: 389.989	Hydrophilic surface: 120.408

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