MMsINC Database Search


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

MMsINC code: MMs00123865

Type: Neutral
Formula: C₁₇H₂₂NOP

SMILES:

P(=O)(NCc1ccccc1)(C(C)(C)C)c1ccccc1

InChI:

InChI=1/C17H22NOP/c1-17(2,3)20(19,16-12-8-5-9-13-16)18-14-15-10-6-4-7-11-15/h4-13H,14H2,1-3H3,(H,18,19)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.132 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.37294	SlogP: 3.3745	Reactive groups: 0

Topological Properties
Globularity: 0.135242	Sterimol/B1: 2.19274	Sterimol/B2: 3.37191	Sterimol/B3: 5.52067
Sterimol/B4: 6.90771	Sterimol/L: 14.4637

Surface and Volume Properties
Accessible surface: 516.256	Positive charged surface: 289.876	Negative charged surface: 226.38	Volume: 294.375
Hydrophobic surface: 433.313	Hydrophilic surface: 82.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.