MMsINC Database Search


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MMsINC code: MMs00053079

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(C(=O)c1ccc(N2CC[NH2+]CC2)cc1)CC

InChI:

InChI=1/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7119 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.91262	SlogP: 0.2467	Reactive groups: 0

Topological Properties
Globularity: 0.0341278	Sterimol/B1: 2.63691	Sterimol/B2: 3.29684	Sterimol/B3: 3.45981
Sterimol/B4: 5.28791	Sterimol/L: 15.9929

Surface and Volume Properties
Accessible surface: 488.691	Positive charged surface: 382.147	Negative charged surface: 106.544	Volume: 242.5
Hydrophobic surface: 359.109	Hydrophilic surface: 129.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00053078
APOLLO-ZINC02540616