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MMsINC code: MMs03297369

Type: Ionized
Formula: C₁₃H₂₅N₂O+

SMILES:

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

InChI:

InChI=1/C13H24N2O/c1-14-8-10-15(11-9-14)13(16)7-6-12-4-2-3-5-12/h12H,2-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0177 kcal/mol

Physical Properties
Molecular Weight: 225.356 g/mol	logS: -2.36265	SlogP: 0.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0569103	Sterimol/B1: 2.53779	Sterimol/B2: 2.96497	Sterimol/B3: 4.13704
Sterimol/B4: 4.99993	Sterimol/L: 15.8807

Surface and Volume Properties
Accessible surface: 489.441	Positive charged surface: 432.642	Negative charged surface: 56.7997	Volume: 251.125
Hydrophobic surface: 410.653	Hydrophilic surface: 78.788

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:

MMs03297368
PUBCHEM-ZINC05525464