MMsINC Database Search


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MMsINC code: MMs03409691

Type: Neutral
Formula: C₁₄H₂₁N₂O₃P

SMILES:

P(OCC)(OCC)(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H21N2O3P/c1-3-18-20(17,19-4-2)14(15)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,3-4,9,15H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9167 kcal/mol

Physical Properties
Molecular Weight: 296.307 g/mol	logS: -1.95716	SlogP: 2.19107	Reactive groups: 0

Topological Properties
Globularity: 0.173071	Sterimol/B1: 2.50012	Sterimol/B2: 3.97004	Sterimol/B3: 4.00976
Sterimol/B4: 8.34018	Sterimol/L: 14.1931

Surface and Volume Properties
Accessible surface: 513.983	Positive charged surface: 345.308	Negative charged surface: 165.119	Volume: 282.875
Hydrophobic surface: 363.161	Hydrophilic surface: 150.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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.