MMsINC Database Search


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MMsINC code: MMs00729085

Type: Neutral
Formula: C₂₀H₂₈NO₃P

SMILES:

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

InChI:

InChI=1/C20H28NO3P/c1-16(2)23-25(22,24-17(3)4)20(19-13-9-6-10-14-19)21-15-18-11-7-5-8-12-18/h5-14,16-17,20-21H,15H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0902 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.10369	SlogP: 4.8098	Reactive groups: 0

Topological Properties
Globularity: 0.115171	Sterimol/B1: 2.4383	Sterimol/B2: 4.77251	Sterimol/B3: 4.91548
Sterimol/B4: 8.77834	Sterimol/L: 15.6832

Surface and Volume Properties
Accessible surface: 637.083	Positive charged surface: 395.398	Negative charged surface: 241.685	Volume: 370.375
Hydrophobic surface: 540.319	Hydrophilic surface: 96.764

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.