MMsINC Database Search


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

MMsINC code: MMs03189783

Type: Tautomer
Formula: C₂₀H₂₅NO₂

SMILES:

OC=1CC(CC(=O)C=1\C=N\C1CCC(CC1)C)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-14-7-9-17(10-8-14)21-13-18-19(22)11-16(12-20(18)23)15-5-3-2-4-6-15/h2-6,13-14,16-17,22H,7-12H2,1H3/b21-13+/t14-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10487e+08 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -3.84167	SlogP: 4.5947	Reactive groups: 1

Topological Properties
Globularity: 0.0721853	Sterimol/B1: 1.969	Sterimol/B2: 3.6341	Sterimol/B3: 3.87299
Sterimol/B4: 7.81794	Sterimol/L: 16.8613

Surface and Volume Properties
Accessible surface: 579.745	Positive charged surface: 392.775	Negative charged surface: 186.969	Volume: 323.25
Hydrophobic surface: 487.971	Hydrophilic surface: 91.774

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

Parent related molecule:

MMs03189782
PUBCHEM-ZINC05017090