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MMsINC code: MMs00431651

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C)c1ccc(cc1CN1CCCCC1)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C21H27N2O/c1-22-13-7-4-8-20(22)11-9-18-10-12-21(24-2)19(16-18)17-23-14-5-3-6-15-23/h4,7-13,16H,3,5-6,14-15,17H2,1-2H3/q+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.379 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.07254	SlogP: 4.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0511762	Sterimol/B1: 3.06813	Sterimol/B2: 4.29824	Sterimol/B3: 4.69132
Sterimol/B4: 6.62519	Sterimol/L: 17.4238

Surface and Volume Properties
Accessible surface: 622.437	Positive charged surface: 486.103	Negative charged surface: 136.333	Volume: 346.625
Hydrophobic surface: 571.292	Hydrophilic surface: 51.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00431652
ASINEX-ZINC05002316