MMsINC Database Search


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MMsINC code: MMs02826137

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CCC1[NH+](CCC1)C

InChI:

InChI=1/C21H25NO2/c1-22-15-8-13-19(22)14-16-24-21(23)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2185 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.09819	SlogP: 2.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0944186	Sterimol/B1: 2.50436	Sterimol/B2: 3.88731	Sterimol/B3: 5.3488
Sterimol/B4: 7.88316	Sterimol/L: 15.9657

Surface and Volume Properties
Accessible surface: 635.158	Positive charged surface: 441.671	Negative charged surface: 193.487	Volume: 348
Hydrophobic surface: 570.47	Hydrophilic surface: 64.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02826136
PUBCHEM-ZINC01851944