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MMsINC code: MMs03163553

Type: Ionized
Formula: C₁₄H₂₇N₂O+

SMILES:

O=C(N1CCCC1)C1CC[NH+](CC1)CC(C)C

InChI:

InChI=1/C14H26N2O/c1-12(2)11-15-9-5-13(6-10-15)14(17)16-7-3-4-8-16/h12-13H,3-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.201 kcal/mol

Physical Properties
Molecular Weight: 239.383 g/mol	logS: -1.12261	SlogP: 0.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0634962	Sterimol/B1: 2.47501	Sterimol/B2: 2.81962	Sterimol/B3: 4.16816
Sterimol/B4: 4.61505	Sterimol/L: 16.2093

Surface and Volume Properties
Accessible surface: 505.22	Positive charged surface: 415.04	Negative charged surface: 90.1801	Volume: 267.25
Hydrophobic surface: 423.756	Hydrophilic surface: 81.464

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:

MMs03163552
PUBCHEM-ZINC04725569