MMsINC Database Search


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MMsINC code: MMs01860767

Type: Neutral
Formula: C₁₇H₂₃N₂O₃P

SMILES:

P(OCCC)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.139 kcal/mol

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

Topological Properties
Globularity: 0.101378	Sterimol/B1: 2.30731	Sterimol/B2: 2.91202	Sterimol/B3: 4.50847
Sterimol/B4: 9.32177	Sterimol/L: 15.963

Surface and Volume Properties
Accessible surface: 598.337	Positive charged surface: 451.174	Negative charged surface: 147.164	Volume: 329.25
Hydrophobic surface: 505.5	Hydrophilic surface: 92.837

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.