MMsINC Database Search


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MMsINC code: MMs02309806

Type: Ionized
Formula: C₁₄H₂₈NO₂+

SMILES:

O(C(=O)C1CCCCC1C)CC[NH+](CC)CC

InChI:

InChI=1/C14H27NO2/c1-4-15(5-2)10-11-17-14(16)13-9-7-6-8-12(13)3/h12-13H,4-11H2,1-3H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9692 kcal/mol

Physical Properties
Molecular Weight: 242.383 g/mol	logS: -2.89637	SlogP: 1.2806	Reactive groups: 0

Topological Properties
Globularity: 0.178355	Sterimol/B1: 2.34642	Sterimol/B2: 4.20995	Sterimol/B3: 4.68786
Sterimol/B4: 6.24596	Sterimol/L: 12.9814

Surface and Volume Properties
Accessible surface: 493.966	Positive charged surface: 396.752	Negative charged surface: 97.2141	Volume: 274.125
Hydrophobic surface: 403.676	Hydrophilic surface: 90.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02309805
NCID-ZINC01674087