MMsINC Database Search


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MMsINC code: MMs03135660

Type: Ionized
Formula: C₁₉H₃₃N₂O+

SMILES:

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

InChI:

InChI=1/C19H32N2O/c1-17(2)18-8-7-9-19(16-18)22-15-6-4-3-5-12-21-13-10-20-11-14-21/h7-9,16-17,20H,3-6,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5767 kcal/mol

Physical Properties
Molecular Weight: 305.486 g/mol	logS: -3.53598	SlogP: 2.2373	Reactive groups: 0

Topological Properties
Globularity: 0.0228469	Sterimol/B1: 2.33554	Sterimol/B2: 2.40796	Sterimol/B3: 4.82173
Sterimol/B4: 5.7179	Sterimol/L: 21.5517

Surface and Volume Properties
Accessible surface: 662.804	Positive charged surface: 541.459	Negative charged surface: 121.344	Volume: 346.5
Hydrophobic surface: 569.71	Hydrophilic surface: 93.094

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:

MMs03135659
PUBCHEM-ZINC04568344