MMsINC Database Search


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MMsINC code: MMs03309551

Type: Neutral
Formula: C₂₂H₂₇N₂OPS

SMILES:

S=P(N1CCOCC1)(\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccccc1

InChI:

InChI=1/C22H27N2OPS/c1-22(2)19-11-7-8-12-20(19)23(3)21(22)17-26(27,18-9-5-4-6-10-18)24-13-15-25-16-14-24/h4-12,17H,13-16H2,1-3H3/b21-17+/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.406 kcal/mol

Physical Properties
Molecular Weight: 398.511 g/mol	logS: -4.89103	SlogP: 4.3076	Reactive groups: 0

Topological Properties
Globularity: 0.250609	Sterimol/B1: 2.56834	Sterimol/B2: 3.40372	Sterimol/B3: 6.72611
Sterimol/B4: 8.24785	Sterimol/L: 15.0326

Surface and Volume Properties
Accessible surface: 614.967	Positive charged surface: 423.943	Negative charged surface: 191.024	Volume: 386.75
Hydrophobic surface: 555.275	Hydrophilic surface: 59.692

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.