MMsINC Database Search


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MMsINC code: MMs02852800

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C14H22N2O2/c1-3-16(4-2)11-10-15-14(17)18-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.657 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -2.13575	SlogP: 1.1039	Reactive groups: 0

Topological Properties
Globularity: 0.0566813	Sterimol/B1: 2.43211	Sterimol/B2: 3.31361	Sterimol/B3: 3.7099
Sterimol/B4: 6.43914	Sterimol/L: 17.0371

Surface and Volume Properties
Accessible surface: 549.471	Positive charged surface: 393.289	Negative charged surface: 156.182	Volume: 271.875
Hydrophobic surface: 427.161	Hydrophilic surface: 122.31

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

search links for this molecule:

Parent related molecule:

MMs02852799
PUBCHEM-ZINC02016930