MMsINC Database Search


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MMsINC code: MMs03950807

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CCC([NH3+])CCC1

InChI:

InChI=1/C14H20N2O2/c15-13-7-4-9-16(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0296 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.92296	SlogP: 1.686	Reactive groups: 0

Topological Properties
Globularity: 0.116202	Sterimol/B1: 2.93558	Sterimol/B2: 3.49678	Sterimol/B3: 4.15955
Sterimol/B4: 5.41066	Sterimol/L: 14.4333

Surface and Volume Properties
Accessible surface: 499.842	Positive charged surface: 373.903	Negative charged surface: 125.938	Volume: 258
Hydrophobic surface: 394.892	Hydrophilic surface: 104.95

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

search links for this molecule:

Parent related molecule:

MMs03950806
TYGER-ZINC04204310