MMsINC Database Search


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MMsINC code: MMs00277383

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC[NH2+]C1CCCCC1

InChI:

InChI=1/C14H20N2O2/c17-16(18)14-8-6-12(7-9-14)10-11-15-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1537 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.42383	SlogP: 2.03337	Reactive groups: 0

Topological Properties
Globularity: 0.0598307	Sterimol/B1: 2.47675	Sterimol/B2: 3.42733	Sterimol/B3: 4.39309
Sterimol/B4: 4.41492	Sterimol/L: 16.4542

Surface and Volume Properties
Accessible surface: 507.29	Positive charged surface: 332.447	Negative charged surface: 174.843	Volume: 255.875
Hydrophobic surface: 399.741	Hydrophilic surface: 107.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00277382
ASINEX-ZINC02746020