MMsINC Database Search


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MMsINC code: MMs00737316

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

O(CC)c1cc(ccc1OC)C[NH+](Cc1ccccc1)CCCC

InChI:

InChI=1/C21H29NO2/c1-4-6-14-22(16-18-10-8-7-9-11-18)17-19-12-13-20(23-3)21(15-19)24-5-2/h7-13,15H,4-6,14,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3218 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -4.47201	SlogP: 4.0119	Reactive groups: 0

Topological Properties
Globularity: 0.260323	Sterimol/B1: 2.11224	Sterimol/B2: 4.31647	Sterimol/B3: 5.35084
Sterimol/B4: 9.25744	Sterimol/L: 14.6748

Surface and Volume Properties
Accessible surface: 667.534	Positive charged surface: 497.808	Negative charged surface: 169.725	Volume: 366.375
Hydrophobic surface: 600.263	Hydrophilic surface: 67.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00737315
CHEMBRIDGE-ZINC02893955