MMsINC Database Search


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MMsINC code: MMs03414863

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

O(C(c1ccccc1)c1ccccc1)CCOCC[NH+](CC)CC

InChI:

InChI=1/C21H29NO2/c1-3-22(4-2)15-16-23-17-18-24-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6919 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -3.93954	SlogP: 2.8294	Reactive groups: 0

Topological Properties
Globularity: 0.133665	Sterimol/B1: 3.95109	Sterimol/B2: 4.03398	Sterimol/B3: 4.70739
Sterimol/B4: 6.18974	Sterimol/L: 16.5311

Surface and Volume Properties
Accessible surface: 606.642	Positive charged surface: 446.12	Negative charged surface: 160.523	Volume: 364.875
Hydrophobic surface: 554.339	Hydrophilic surface: 52.303

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:

MMs03414862
PUBCHEM-ZINC05847895