MMsINC Database Search


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

MMsINC code: MMs02860659

Type: Neutral
Formula: C₂₂H₃₂N₂O

SMILES:

O(CCCCC)c1c2c(cccc2)c(cc1)C(N(CCC)CCC)=N

InChI:

InChI=1/C22H32N2O/c1-4-7-10-17-25-21-14-13-20(18-11-8-9-12-19(18)21)22(23)24(15-5-2)16-6-3/h8-9,11-14,23H,4-7,10,15-17H2,1-3H3/b23-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4127 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -6.17142	SlogP: 5.85617	Reactive groups: 0

Topological Properties
Globularity: 0.0895273	Sterimol/B1: 3.03928	Sterimol/B2: 4.1009	Sterimol/B3: 5.55243
Sterimol/B4: 6.96989	Sterimol/L: 20.2403

Surface and Volume Properties
Accessible surface: 675.378	Positive charged surface: 472.158	Negative charged surface: 196.981	Volume: 376.25
Hydrophobic surface: 561.272	Hydrophilic surface: 114.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.