MMsINC Database Search


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

MMsINC code: MMs00570164

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O=C1N(CCC23CC4CC(C2)CC(C3)C4)C(=O)CC1Cc1ccccc1

InChI:

InChI=1/C23H29NO2/c25-21-12-20(11-16-4-2-1-3-5-16)22(26)24(21)7-6-23-13-17-8-18(14-23)10-19(9-17)15-23/h1-5,17-20H,6-15H2/t17-,18+,19-,20-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8941 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -6.52088	SlogP: 4.21067	Reactive groups: 0

Topological Properties
Globularity: 0.0746813	Sterimol/B1: 2.43952	Sterimol/B2: 3.6727	Sterimol/B3: 4.08809
Sterimol/B4: 8.28534	Sterimol/L: 16.6755

Surface and Volume Properties
Accessible surface: 597.138	Positive charged surface: 417.796	Negative charged surface: 179.342	Volume: 356
Hydrophobic surface: 540.122	Hydrophilic surface: 57.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.