MMsINC Database Search


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MMsINC code: MMs01846031

Type: Neutral
Formula: C₂₅H₃₁N₂O₂P

SMILES:

P(OC(C)C)(=O)(C(Nc1ccccc1)c1ccc(cc1)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H31N2O2P/c1-19(2)29-30(28,24-17-15-23(16-18-24)27(4)5)25(21-13-11-20(3)12-14-21)26-22-9-7-6-8-10-22/h6-19,25-26H,1-5H3/t25-,30-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.68 kcal/mol

Physical Properties
Molecular Weight: 422.509 g/mol	logS: -5.47586	SlogP: 5.22562	Reactive groups: 0

Topological Properties
Globularity: 0.356981	Sterimol/B1: 2.15498	Sterimol/B2: 3.33936	Sterimol/B3: 8.09574
Sterimol/B4: 12.0887	Sterimol/L: 15.2611

Surface and Volume Properties
Accessible surface: 723.256	Positive charged surface: 488.399	Negative charged surface: 234.857	Volume: 435
Hydrophobic surface: 662.077	Hydrophilic surface: 61.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.