MMsINC Database Search


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MMsINC code: MMs00800212

Type: Ionized
Formula: C₁₈H₂₉N₂O₂+

SMILES:

O(CCCC[NH+]1CCN(CC1)C)c1ccccc1OCC=C

InChI:

InChI=1/C18H28N2O2/c1-3-15-21-17-8-4-5-9-18(17)22-16-7-6-10-20-13-11-19(2)12-14-20/h3-5,8-9H,1,6-7,10-16H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3839 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -2.30564	SlogP: 1.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0426563	Sterimol/B1: 2.91094	Sterimol/B2: 4.2772	Sterimol/B3: 5.78353
Sterimol/B4: 6.59634	Sterimol/L: 18.0571

Surface and Volume Properties
Accessible surface: 644.863	Positive charged surface: 508.463	Negative charged surface: 136.399	Volume: 338.5
Hydrophobic surface: 549.748	Hydrophilic surface: 95.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00800211
CHEMBRIDGE-ZINC04842832