MMsINC Database Search


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MMsINC code: MMs03195988

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(NC1CCCCC1)C[NH+]1CCCC1

InChI:

InChI=1/C12H22N2O/c15-12(10-14-8-4-5-9-14)13-11-6-2-1-3-7-11/h11H,1-10H2,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.016 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -1.66013	SlogP: 0.114	Reactive groups: 0

Topological Properties
Globularity: 0.0676626	Sterimol/B1: 3.24825	Sterimol/B2: 3.28572	Sterimol/B3: 3.49201
Sterimol/B4: 3.59757	Sterimol/L: 15.1012

Surface and Volume Properties
Accessible surface: 468.387	Positive charged surface: 397.297	Negative charged surface: 71.0895	Volume: 233
Hydrophobic surface: 403.801	Hydrophilic surface: 64.586

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

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Parent related molecule:

MMs03195987
PUBCHEM-ZINC05064183