MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03462871

Type: Ionized
Formula: C₂₁H₃₂NO₃+

SMILES:

OC1C2(CC(=O)CC1(C[NH+](C2)CCC(C)C)CO)Cc1ccccc1

InChI:

InChI=1/C21H31NO3/c1-16(2)8-9-22-13-20(10-17-6-4-3-5-7-17)11-18(24)12-21(14-22,15-23)19(20)25/h3-7,16,19,23,25H,8-15H2,1-2H3/p+1/t19-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3445 kcal/mol

Physical Properties
Molecular Weight: 346.491 g/mol	logS: -2.7424	SlogP: 0.86257	Reactive groups: 0

Topological Properties
Globularity: 0.143419	Sterimol/B1: 3.9269	Sterimol/B2: 4.13933	Sterimol/B3: 4.59274
Sterimol/B4: 8.08753	Sterimol/L: 14.5677

Surface and Volume Properties
Accessible surface: 603.778	Positive charged surface: 436.394	Negative charged surface: 167.384	Volume: 361.5
Hydrophobic surface: 457.053	Hydrophilic surface: 146.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03462870
PUBCHEM-ZINC05962623