MMsINC Database Search


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MMsINC code: MMs01892122

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1c2c(OCC1CN1CC[NH+](CC1)CC)cccc2

InChI:

InChI=1/C15H22N2O2/c1-2-16-7-9-17(10-8-16)11-13-12-18-14-5-3-4-6-15(14)19-13/h3-6,13H,2,7-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4811 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.88192	SlogP: 0.0468	Reactive groups: 0

Topological Properties
Globularity: 0.0652247	Sterimol/B1: 3.54217	Sterimol/B2: 3.77135	Sterimol/B3: 4.11806
Sterimol/B4: 4.98562	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 527.365	Positive charged surface: 412.889	Negative charged surface: 114.476	Volume: 274
Hydrophobic surface: 461.444	Hydrophilic surface: 65.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01892121
IBS-ZINC04764804