MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02433136

Type: Neutral
Formula: C₂₀H₂₀NO+

SMILES:

Oc1c2c(cccc2)c(cc1)\C=C/c1[n+](cc(cc1)CC)C

InChI:

InChI=1/C20H19NO/c1-3-15-8-11-17(21(2)14-15)12-9-16-10-13-20(22)19-7-5-4-6-18(16)19/h4-14H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.002 kcal/mol

Physical Properties
Molecular Weight: 290.386 g/mol	logS: -4.58818	SlogP: 4.46187	Reactive groups: 0

Topological Properties
Globularity: 0.14671	Sterimol/B1: 3.05089	Sterimol/B2: 4.45462	Sterimol/B3: 4.90424
Sterimol/B4: 5.78302	Sterimol/L: 14.9741

Surface and Volume Properties
Accessible surface: 530.864	Positive charged surface: 355.195	Negative charged surface: 168.875	Volume: 304.375
Hydrophobic surface: 435.647	Hydrophilic surface: 95.217

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.