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MMsINC code: MMs03018799

Type: Neutral
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)c1cc2c3c([nH]c2cc1)CC[N+](C3)(C)C)CC

InChI:

InChI=1/C16H20N2O2/c1-4-20-16(19)11-5-6-14-12(9-11)13-10-18(2,3)8-7-15(13)17-14/h5-6,9H,4,7-8,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2841 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.46158	SlogP: 2.74347	Reactive groups: 0

Topological Properties
Globularity: 0.0369323	Sterimol/B1: 3.37341	Sterimol/B2: 3.42268	Sterimol/B3: 4.06269
Sterimol/B4: 5.23426	Sterimol/L: 16.4769

Surface and Volume Properties
Accessible surface: 521.894	Positive charged surface: 403.823	Negative charged surface: 112.375	Volume: 276.75
Hydrophobic surface: 391.773	Hydrophilic surface: 130.121

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.