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MMsINC code: MMs01283503

Type: Ionized
Formula: C₁₇H₂₉N₂O₂+

SMILES:

O(CC(O)CNCC1[NH+](CCC1)CC)c1ccccc1C

InChI:

InChI=1/C17H28N2O2/c1-3-19-10-6-8-15(19)11-18-12-16(20)13-21-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,18,20H,3,6,8,10-13H2,1-2H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4746 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -1.91322	SlogP: 0.39152	Reactive groups: 0

Topological Properties
Globularity: 0.0264918	Sterimol/B1: 2.35352	Sterimol/B2: 2.96218	Sterimol/B3: 3.47749
Sterimol/B4: 6.57986	Sterimol/L: 18.8155

Surface and Volume Properties
Accessible surface: 611.884	Positive charged surface: 463.196	Negative charged surface: 148.688	Volume: 321.75
Hydrophobic surface: 525.311	Hydrophilic surface: 86.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01283502
ENAMINE-ZINC02663025