MMsINC Database Search


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MMsINC code: MMs03587786

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

O=C(NCC1CCC[NH2+]C1)C(C)(C)C

InChI:

InChI=1/C11H22N2O/c1-11(2,3)10(14)13-8-9-5-4-6-12-7-9/h9,12H,4-8H2,1-3H3,(H,13,14)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.42911 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -0.74704	SlogP: 0.1221	Reactive groups: 0

Topological Properties
Globularity: 0.101875	Sterimol/B1: 2.53187	Sterimol/B2: 2.60235	Sterimol/B3: 4.40636
Sterimol/B4: 5.23699	Sterimol/L: 12.8977

Surface and Volume Properties
Accessible surface: 437.377	Positive charged surface: 363.407	Negative charged surface: 73.9693	Volume: 223.75
Hydrophobic surface: 315.473	Hydrophilic surface: 121.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03587785
PUBCHEM-ZINC06186687