MMsINC Database Search


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MMsINC code: MMs01917002

Type: Neutral
Formula: C₂₂H₃₂NO₃P

SMILES:

P(OCCCC)(OCCCC)(=O)C(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H32NO3P/c1-3-5-17-25-27(24,26-18-6-4-2)22(21-15-11-8-12-16-21)23-19-20-13-9-7-10-14-20/h7-16,22-23H,3-6,17-19H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1727 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.88325	SlogP: 5.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0701653	Sterimol/B1: 2.87326	Sterimol/B2: 4.61636	Sterimol/B3: 7.48299
Sterimol/B4: 8.92038	Sterimol/L: 18.4279

Surface and Volume Properties
Accessible surface: 740.197	Positive charged surface: 491.27	Negative charged surface: 248.927	Volume: 406.75
Hydrophobic surface: 660.613	Hydrophilic surface: 79.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.