MMsINC Database Search


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

MMsINC code: MMs03947999

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

OC(CC1N(C)C(CCC1)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.141 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -3.99088	SlogP: 4.3315	Reactive groups: 0

Topological Properties
Globularity: 0.129384	Sterimol/B1: 2.15646	Sterimol/B2: 3.85448	Sterimol/B3: 6.46574
Sterimol/B4: 6.65187	Sterimol/L: 17.2664

Surface and Volume Properties
Accessible surface: 610.405	Positive charged surface: 387.585	Negative charged surface: 222.82	Volume: 352.375
Hydrophobic surface: 561.944	Hydrophilic surface: 48.461

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

Ions/Tautomers related molecules

MMs03948000
TIMTEC-ZINC05224245