MMsINC Database Search


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

MMsINC code: MMs03693999

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

Oc1cc2CC([NH+](CCC)C)CCc2cc1O

InChI:

InChI=1/C14H21NO2/c1-3-6-15(2)12-5-4-10-8-13(16)14(17)9-11(10)7-12/h8-9,12,16-17H,3-7H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5715 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -1.48413	SlogP: 0.87974	Reactive groups: 0

Topological Properties
Globularity: 0.0860513	Sterimol/B1: 2.50578	Sterimol/B2: 2.91691	Sterimol/B3: 4.68559
Sterimol/B4: 5.81054	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 479.116	Positive charged surface: 357.418	Negative charged surface: 121.698	Volume: 251.625
Hydrophobic surface: 341.564	Hydrophilic surface: 137.552

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:

Parent related molecule:

MMs03693998
PUBCHEM-ZINC06380220