MMsINC Database Search


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MMsINC code: MMs02917235

Type: Ionized
Formula: C₁₅H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CC)CCC1CCCCC1

InChI:

InChI=1/C15H28N2O/c1-2-16-10-12-17(13-11-16)15(18)9-8-14-6-4-3-5-7-14/h14H,2-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6896 kcal/mol

Physical Properties
Molecular Weight: 253.41 g/mol	logS: -3.20508	SlogP: 1.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0504258	Sterimol/B1: 2.3409	Sterimol/B2: 3.03624	Sterimol/B3: 3.75431
Sterimol/B4: 6.05176	Sterimol/L: 16.8687

Surface and Volume Properties
Accessible surface: 536.78	Positive charged surface: 459.227	Negative charged surface: 77.5538	Volume: 287.75
Hydrophobic surface: 459.378	Hydrophilic surface: 77.402

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:

MMs02917234
PUBCHEM-ZINC02754027