MMsINC Database Search


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MMsINC code: MMs02306724

Type: Neutral
Formula: C₂₀H₂₈NO+

SMILES:

OC(C(C[N+](CC)(CC)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H28NO/c1-4-21(3,5-2)16-19(17-12-8-6-9-13-17)20(22)18-14-10-7-11-15-18/h6-15,19-20,22H,4-5,16H2,1-3H3/q+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.207 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -3.28176	SlogP: 4.0857	Reactive groups: 0

Topological Properties
Globularity: 0.222537	Sterimol/B1: 2.40781	Sterimol/B2: 4.63123	Sterimol/B3: 6.32261
Sterimol/B4: 6.37917	Sterimol/L: 13.7247

Surface and Volume Properties
Accessible surface: 530.916	Positive charged surface: 357.659	Negative charged surface: 173.257	Volume: 322.125
Hydrophobic surface: 444.436	Hydrophilic surface: 86.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.