MMsINC Database Search


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

MMsINC code: MMs00489389

Type: Neutral
Formula: C₁₅H₁₇N₂O+

SMILES:

OC1(NCCc2c1cccc2)C[n+]1ccccc1

InChI:

InChI=1/C15H17N2O/c18-15(12-17-10-4-1-5-11-17)14-7-3-2-6-13(14)8-9-16-15/h1-7,10-11,16,18H,8-9,12H2/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5846 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -1.56849	SlogP: 1.54297	Reactive groups: 0

Topological Properties
Globularity: 0.0928635	Sterimol/B1: 3.34846	Sterimol/B2: 3.49068	Sterimol/B3: 4.65213
Sterimol/B4: 4.7253	Sterimol/L: 14.0539

Surface and Volume Properties
Accessible surface: 453.423	Positive charged surface: 306.306	Negative charged surface: 147.117	Volume: 245.125
Hydrophobic surface: 396.001	Hydrophilic surface: 57.422

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

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.