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MMsINC code: MMs03027728

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(C(=O)c1ccccc1)C1CC23C(CC1)(CCCC2)C[NH+](C3)C

InChI:

InChI=1/C20H27NO2/c1-21-14-19-10-5-6-11-20(19,15-21)13-17(9-12-19)23-18(22)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/p+1/t17-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6589 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.0277	SlogP: 2.471	Reactive groups: 0

Topological Properties
Globularity: 0.109245	Sterimol/B1: 2.02925	Sterimol/B2: 3.94905	Sterimol/B3: 4.31116
Sterimol/B4: 7.79193	Sterimol/L: 15.7728

Surface and Volume Properties
Accessible surface: 565.363	Positive charged surface: 423.169	Negative charged surface: 142.194	Volume: 330.5
Hydrophobic surface: 492.863	Hydrophilic surface: 72.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03027727
PUBCHEM-ZINC03631555