MMsINC Database Search


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MMsINC code: MMs02223806

Type: Ionized
Formula: C₁₈H₂₉N₂O₂+

SMILES:

O(C(=O)CC[NH+]1CCN(CC1)c1ccc(cc1)C)CCCC

InChI:

InChI=1/C18H28N2O2/c1-3-4-15-22-18(21)9-10-19-11-13-20(14-12-19)17-7-5-16(2)6-8-17/h5-8H,3-4,9-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4153 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -3.14284	SlogP: 1.43332	Reactive groups: 1

Topological Properties
Globularity: 0.0255453	Sterimol/B1: 3.10945	Sterimol/B2: 3.14672	Sterimol/B3: 4.00786
Sterimol/B4: 5.34737	Sterimol/L: 22.3914

Surface and Volume Properties
Accessible surface: 634.241	Positive charged surface: 486.163	Negative charged surface: 148.078	Volume: 332.375
Hydrophobic surface: 541.611	Hydrophilic surface: 92.63

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

search links for this molecule:

Parent related molecule:

MMs02223805
NCID-ZINC01561676