MMsINC Database Search


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MMsINC code: MMs03611611

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O(CCCC)c1cc(ccc1)C[NH+]1CCNCC1

InChI:

InChI=1/C15H24N2O/c1-2-3-11-18-15-6-4-5-14(12-15)13-17-9-7-16-8-10-17/h4-6,12,16H,2-3,7-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.53 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.2423	SlogP: 1.12	Reactive groups: 0

Topological Properties
Globularity: 0.067841	Sterimol/B1: 2.64634	Sterimol/B2: 3.78329	Sterimol/B3: 4.20855
Sterimol/B4: 7.21652	Sterimol/L: 16.4589

Surface and Volume Properties
Accessible surface: 541.424	Positive charged surface: 442.366	Negative charged surface: 99.0578	Volume: 276.375
Hydrophobic surface: 465.22	Hydrophilic surface: 76.204

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

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:

MMs03611610
PUBCHEM-ZINC06204028