MMsINC Database Search


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MMsINC code: MMs02862216

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O(C(=O)CC[NH+](CC)CC)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H23NO2/c1-3-21(4-2)14-13-19(22)23-20-17-11-7-5-9-15(17)16-10-6-8-12-18(16)20/h5-12,20H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4852 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -4.72523	SlogP: 2.7099	Reactive groups: 1

Topological Properties
Globularity: 0.0516197	Sterimol/B1: 3.25711	Sterimol/B2: 3.88	Sterimol/B3: 4.00897
Sterimol/B4: 8.05294	Sterimol/L: 15.1208

Surface and Volume Properties
Accessible surface: 607.03	Positive charged surface: 381.258	Negative charged surface: 214.611	Volume: 328.25
Hydrophobic surface: 522.951	Hydrophilic surface: 84.079

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:

MMs02862215
PUBCHEM-ZINC02037843