MMsINC Database Search


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MMsINC code: MMs00097853

Type: Neutral
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)c1cc2[n+](CC=C)c(n(c2cc1)CC)C)CC

InChI:

InChI=1/C16H21N2O2/c1-5-10-18-12(4)17(6-2)14-9-8-13(11-15(14)18)16(19)20-7-3/h5,8-9,11H,1,6-7,10H2,2-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9065 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.09288	SlogP: 3.15262	Reactive groups: 0

Topological Properties
Globularity: 0.0428609	Sterimol/B1: 2.24941	Sterimol/B2: 2.40638	Sterimol/B3: 3.57522
Sterimol/B4: 9.56454	Sterimol/L: 15.2897

Surface and Volume Properties
Accessible surface: 546.818	Positive charged surface: 371.979	Negative charged surface: 174.839	Volume: 286.625
Hydrophobic surface: 380.935	Hydrophilic surface: 165.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.