MMsINC Database Search


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MMsINC code: MMs03333185

Type: Ionized
Formula: C₁₁H₂₂N₃O+

SMILES:

O=C(NC1CC1)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C11H21N3O/c1-2-13-5-7-14(8-6-13)9-11(15)12-10-3-4-10/h10H,2-9H2,1H3,(H,12,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4049 kcal/mol

Physical Properties
Molecular Weight: 212.317 g/mol	logS: -0.56293	SlogP: -1.5146	Reactive groups: 0

Topological Properties
Globularity: 0.0514532	Sterimol/B1: 2.38634	Sterimol/B2: 2.57837	Sterimol/B3: 3.86857
Sterimol/B4: 5.86386	Sterimol/L: 15.6898

Surface and Volume Properties
Accessible surface: 472.573	Positive charged surface: 384.294	Negative charged surface: 88.2791	Volume: 231.75
Hydrophobic surface: 338.587	Hydrophilic surface: 133.986

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

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Parent related molecule:

MMs03333184
PUBCHEM-ZINC05644187