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MMsINC code: MMs02822337

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC[NH2+]C(Cc1ccccc1)C)c1ccc(cc1)C(O)CC

InChI:

InChI=1/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3/p+1/t16-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3773 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.63439	SlogP: 2.79887	Reactive groups: 0

Topological Properties
Globularity: 0.0561206	Sterimol/B1: 3.08945	Sterimol/B2: 4.38447	Sterimol/B3: 5.19603
Sterimol/B4: 5.45933	Sterimol/L: 17.3189

Surface and Volume Properties
Accessible surface: 612.075	Positive charged surface: 434.239	Negative charged surface: 177.836	Volume: 345.75
Hydrophobic surface: 517.987	Hydrophilic surface: 94.088

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:

MMs02822336
PUBCHEM-ZINC01842868