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IFLAB-ZINC04263203

MMsINC code: MMs02031684

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc2CCCc2cc1

InChI:

InChI=1/C20H25NO2/c1-15(16-6-3-2-4-7-16)21-13-19(22)14-23-20-11-10-17-8-5-9-18(17)12-20/h2-4,6-7,10-12,15,19,21-22H,5,8-9,13-14H2,1H3/p+1/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8666 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.4314	SlogP: 2.33504	Reactive groups: 0

Topological Properties
Globularity: 0.0325279	Sterimol/B1: 2.17813	Sterimol/B2: 2.73025	Sterimol/B3: 5.09282
Sterimol/B4: 5.61902	Sterimol/L: 20.2953

Surface and Volume Properties
Accessible surface: 628.428	Positive charged surface: 434.367	Negative charged surface: 194.061	Volume: 332.25
Hydrophobic surface: 559.332	Hydrophilic surface: 69.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02031683
IFLAB-ZINC04263203