MMsINC Database Search


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MMsINC code: MMs03446558

Type: Neutral
Formula: C₁₈H₂₁N₂O₃P

SMILES:

P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)(=O)CC=C

InChI:

InChI=1/C18H21N2O3P/c1-3-9-24(22)18(20-10-14-7-5-4-6-8-14)16-15(12-21)11-19-13(2)17(16)23-24/h3-8,11,18,20-21H,1,9-10,12H2,2H3/t18-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.114 kcal/mol

Physical Properties
Molecular Weight: 344.351 g/mol	logS: -1.91937	SlogP: 3.08532	Reactive groups: 0

Topological Properties
Globularity: 0.136237	Sterimol/B1: 2.5355	Sterimol/B2: 5.43716	Sterimol/B3: 6.43203
Sterimol/B4: 7.64961	Sterimol/L: 14.9674

Surface and Volume Properties
Accessible surface: 595.39	Positive charged surface: 369.856	Negative charged surface: 225.534	Volume: 329.875
Hydrophobic surface: 433.277	Hydrophilic surface: 162.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.