MMsINC Database Search


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MMsINC code: MMs00098423

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(N1CC[NH2+]CC1)CCC1CCCC1

InChI:

InChI=1/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8387 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -2.2317	SlogP: 0.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0541819	Sterimol/B1: 2.68875	Sterimol/B2: 2.8897	Sterimol/B3: 3.71644
Sterimol/B4: 5.35033	Sterimol/L: 14.4087

Surface and Volume Properties
Accessible surface: 463.939	Positive charged surface: 407.808	Negative charged surface: 56.1316	Volume: 230.625
Hydrophobic surface: 373.103	Hydrophilic surface: 90.836

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

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Parent related molecule:

MMs00098422
ASINEX-ZINC00245523