MMsINC Database Search


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MMsINC code: MMs03031648

Type: Neutral
Formula: C₁₆H₂₁N₂O₃P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C16H21N2O3P/c1-3-20-22(19,21-4-2)16(14-10-6-5-7-11-14)18-15-12-8-9-13-17-15/h5-13,16H,3-4H2,1-2H3,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5008 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -2.55835	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.193596	Sterimol/B1: 2.49395	Sterimol/B2: 2.92303	Sterimol/B3: 4.92835
Sterimol/B4: 8.91571	Sterimol/L: 13.2355

Surface and Volume Properties
Accessible surface: 584.72	Positive charged surface: 387.408	Negative charged surface: 197.312	Volume: 309.875
Hydrophobic surface: 488.066	Hydrophilic surface: 96.654

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.