MMsINC Database Search


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MMsINC code: MMs03950860

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C)C1CCCCC1

InChI:

InChI=1/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4533 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -1.53398	SlogP: -0.0764	Reactive groups: 0

Topological Properties
Globularity: 0.107216	Sterimol/B1: 2.69379	Sterimol/B2: 3.11411	Sterimol/B3: 4.34539
Sterimol/B4: 4.69248	Sterimol/L: 13.8486

Surface and Volume Properties
Accessible surface: 443.264	Positive charged surface: 390.365	Negative charged surface: 52.8989	Volume: 231.5
Hydrophobic surface: 370.248	Hydrophilic surface: 73.016

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:

MMs03950859
VITASM-ZINC00001913