MMsINC Database Search


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MMsINC code: MMs03913910

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

O=C(N)C1CC[NH+](CC1)CCC(C)C

InChI:

InChI=1/C11H22N2O/c1-9(2)3-6-13-7-4-10(5-8-13)11(12)14/h9-10H,3-8H2,1-2H3,(H2,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.85568 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -1.61088	SlogP: -0.1873	Reactive groups: 0

Topological Properties
Globularity: 0.0893696	Sterimol/B1: 2.53326	Sterimol/B2: 2.54653	Sterimol/B3: 4.2269
Sterimol/B4: 4.85498	Sterimol/L: 14.5384

Surface and Volume Properties
Accessible surface: 447.253	Positive charged surface: 359.151	Negative charged surface: 88.1021	Volume: 223.375
Hydrophobic surface: 290.62	Hydrophilic surface: 156.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03913909
SIAL-ZINC02160104