MMsINC Database Search


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

MMsINC code: MMs01288626

Type: Neutral
Formula: C₂₂H₂₉NO

SMILES:

O=C(N1CCCC1)C12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C

InChI:

InChI=1/C22H29NO/c1-16-4-6-19(7-5-16)21-11-17-10-18(12-21)14-22(13-17,15-21)20(24)23-8-2-3-9-23/h4-7,17-18H,2-3,8-15H2,1H3/t17-,18+,21+,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.28 kcal/mol

Physical Properties
Molecular Weight: 323.48 g/mol	logS: -5.58345	SlogP: 4.45542	Reactive groups: 0

Topological Properties
Globularity: 0.0725729	Sterimol/B1: 2.92213	Sterimol/B2: 3.6142	Sterimol/B3: 3.75526
Sterimol/B4: 6.51627	Sterimol/L: 16.9041

Surface and Volume Properties
Accessible surface: 563.861	Positive charged surface: 411.123	Negative charged surface: 152.738	Volume: 335.125
Hydrophobic surface: 537.088	Hydrophilic surface: 26.773

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

Ions/Tautomers related molecules: no related molecules available.