MMsINC Database Search


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MMsINC code: MMs02402635

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

OCC[NH+](CC1C(C1c1ccccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C22H29NO/c1-22(2,3)23(14-15-24)16-19-20(17-10-6-4-7-11-17)21(19)18-12-8-5-9-13-18/h4-13,19-21,24H,14-16H2,1-3H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7613 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -3.87616	SlogP: 2.8595	Reactive groups: 0

Topological Properties
Globularity: 0.125557	Sterimol/B1: 2.38692	Sterimol/B2: 3.58533	Sterimol/B3: 4.93134
Sterimol/B4: 8.27261	Sterimol/L: 15.703

Surface and Volume Properties
Accessible surface: 580.975	Positive charged surface: 394.199	Negative charged surface: 186.776	Volume: 365.375
Hydrophobic surface: 491.736	Hydrophilic surface: 89.239

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

search links for this molecule:

Parent related molecule:

MMs02402634
NCID-ZINC04771439