MMsINC Database Search


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MMsINC code: MMs02881667

Type: Ionized
Formula: C₁₁H₂₁N₂O+

SMILES:

O(CCC[NH2+]Cc1n(ccc1)C)CC

InChI:

InChI=1/C11H20N2O/c1-3-14-9-5-7-12-10-11-6-4-8-13(11)2/h4,6,8,12H,3,5,7,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.28311 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -0.26276	SlogP: 1.1407	Reactive groups: 0

Topological Properties
Globularity: 0.0562882	Sterimol/B1: 2.38968	Sterimol/B2: 3.916	Sterimol/B3: 4.06158
Sterimol/B4: 4.44417	Sterimol/L: 16.21

Surface and Volume Properties
Accessible surface: 485.955	Positive charged surface: 386.934	Negative charged surface: 99.0209	Volume: 225.625
Hydrophobic surface: 400.645	Hydrophilic surface: 85.31

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

MMs02881666
PUBCHEM-ZINC02178151