MMsINC Database Search


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

MMsINC code: MMs02252188

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

Oc1ccc(cc1)C(=O)CC[NH+]1CC(CCC1)C

InChI:

InChI=1/C15H21NO2/c1-12-3-2-9-16(11-12)10-8-15(18)13-4-6-14(17)7-5-13/h4-7,12,17H,2-3,8-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6469 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.03918	SlogP: 1.2798	Reactive groups: 0

Topological Properties
Globularity: 0.0403244	Sterimol/B1: 2.35973	Sterimol/B2: 2.90489	Sterimol/B3: 4.20417
Sterimol/B4: 5.21893	Sterimol/L: 16.7525

Surface and Volume Properties
Accessible surface: 509.906	Positive charged surface: 366.414	Negative charged surface: 143.492	Volume: 262.875
Hydrophobic surface: 391.311	Hydrophilic surface: 118.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02252187
NCID-ZINC01598707