MMsINC Database Search


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MMsINC code: MMs02223897

Type: Neutral
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(C(=O)c1ccc(NCCCC)cc1)CC[N+](C)(C)C

InChI:

InChI=1/C16H26N2O2/c1-5-6-11-17-15-9-7-14(8-10-15)16(19)20-13-12-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7507 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.37478	SlogP: 2.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0296731	Sterimol/B1: 2.96916	Sterimol/B2: 3.42767	Sterimol/B3: 3.6169
Sterimol/B4: 6.72949	Sterimol/L: 17.9526

Surface and Volume Properties
Accessible surface: 567.948	Positive charged surface: 448.676	Negative charged surface: 119.273	Volume: 302.125
Hydrophobic surface: 445.077	Hydrophilic surface: 122.871

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

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Ions/Tautomers related molecules: no related molecules available.