MMsINC Database Search


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MMsINC code: MMs01843195

Type: Neutral
Formula: C₂₃H₂₇N₂O₂P

SMILES:

P(OCC)(=O)(C(Nc1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H27N2O2P/c1-4-27-28(26,22-17-15-21(16-18-22)25(2)3)23(19-11-7-5-8-12-19)24-20-13-9-6-10-14-20/h5-18,23-24H,4H2,1-3H3/t23-,28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.283 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -4.67473	SlogP: 4.5287	Reactive groups: 0

Topological Properties
Globularity: 0.191942	Sterimol/B1: 2.34431	Sterimol/B2: 2.56042	Sterimol/B3: 8.13877
Sterimol/B4: 9.00141	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 670.807	Positive charged surface: 440.883	Negative charged surface: 229.923	Volume: 397.75
Hydrophobic surface: 624.956	Hydrophilic surface: 45.851

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.