MMsINC Database Search


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MMsINC code: MMs03495135

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O=C1N(CCC1)CC#CC([NH+]1CCCC1)C

InChI:

InChI=1/C13H20N2O/c1-12(14-8-2-3-9-14)6-4-10-15-11-5-7-13(15)16/h12H,2-3,5,7-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.65255 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.57098	SlogP: -0.320592	Reactive groups: 0

Topological Properties
Globularity: 0.182648	Sterimol/B1: 2.60612	Sterimol/B2: 3.77284	Sterimol/B3: 3.91021
Sterimol/B4: 6.51828	Sterimol/L: 11.8485

Surface and Volume Properties
Accessible surface: 448.619	Positive charged surface: 351.845	Negative charged surface: 96.7737	Volume: 244
Hydrophobic surface: 345.243	Hydrophilic surface: 103.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03495134
PUBCHEM-ZINC06019981