MMsINC Database Search


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MMsINC code: MMs02883853

Type: Neutral
Formula: C₂₁H₂₇N₂O₃P

SMILES:

P(OCC)(OCC)(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H27N2O3P/c1-3-25-27(24,26-4-2)23(17-18-10-6-5-7-11-18)15-14-19-16-22-21-13-9-8-12-20(19)21/h5-13,16,22H,3-4,14-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2845 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -3.92584	SlogP: 4.58987	Reactive groups: 0

Topological Properties
Globularity: 0.232269	Sterimol/B1: 2.29128	Sterimol/B2: 4.1743	Sterimol/B3: 5.86429
Sterimol/B4: 8.74244	Sterimol/L: 17.0001

Surface and Volume Properties
Accessible surface: 655.239	Positive charged surface: 413.006	Negative charged surface: 237.224	Volume: 381.125
Hydrophobic surface: 535.841	Hydrophilic surface: 119.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.