MMsINC Database Search


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MMsINC code: MMs03031796

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

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

InChI:

InChI=1/C21H27NO2/c1-5-20(23)24-21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4797 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -4.02068	SlogP: 2.9755	Reactive groups: 1

Topological Properties
Globularity: 0.579967	Sterimol/B1: 2.41997	Sterimol/B2: 3.97105	Sterimol/B3: 7.12973
Sterimol/B4: 9.89602	Sterimol/L: 13.4116

Surface and Volume Properties
Accessible surface: 598.467	Positive charged surface: 419.96	Negative charged surface: 178.508	Volume: 357.125
Hydrophobic surface: 506.075	Hydrophilic surface: 92.392

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

search links for this molecule:

Parent related molecule:

MMs03031795
PUBCHEM-ZINC03642452