MMsINC Database Search


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MMsINC code: MMs01914091

Type: Neutral
Formula: C₁₇H₂₃N₂O₃P

SMILES:

P(OCCC)(=O)(C(O)c1cccnc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H23N2O3P/c1-4-12-22-23(21,17(20)14-6-5-11-18-13-14)16-9-7-15(8-10-16)19(2)3/h5-11,13,17,20H,4,12H2,1-3H3/t17-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.982 kcal/mol

Physical Properties
Molecular Weight: 334.356 g/mol	logS: -1.82502	SlogP: 2.194	Reactive groups: 0

Topological Properties
Globularity: 0.083694	Sterimol/B1: 2.49627	Sterimol/B2: 3.21808	Sterimol/B3: 4.27081
Sterimol/B4: 9.74291	Sterimol/L: 15.4309

Surface and Volume Properties
Accessible surface: 587.588	Positive charged surface: 431.426	Negative charged surface: 156.162	Volume: 329
Hydrophobic surface: 496.783	Hydrophilic surface: 90.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.