MMsINC Database Search


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MMsINC code: MMs00755561

Type: Neutral
Formula: C₂₀H₂₃N₂O₃P

SMILES:

P1(OC(C)C(O1)C)(=O)C(Nc1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N2O3P/c1-13-8-10-16(11-9-13)22-20(26(23)24-14(2)15(3)25-26)18-12-21-19-7-5-4-6-17(18)19/h4-12,14-15,20-22H,1-3H3/t14-,15+,20-,26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.773 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -4.41789	SlogP: 4.62922	Reactive groups: 0

Topological Properties
Globularity: 0.20575	Sterimol/B1: 3.52175	Sterimol/B2: 4.57984	Sterimol/B3: 5.46834
Sterimol/B4: 7.58492	Sterimol/L: 14.9447

Surface and Volume Properties
Accessible surface: 625.859	Positive charged surface: 374.767	Negative charged surface: 246.803	Volume: 351.5
Hydrophobic surface: 505.308	Hydrophilic surface: 120.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.