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MMsINC code: MMs02853121

Type: Neutral
Formula: C₁₃H₁₉N₂O₄P

SMILES:

P(Oc1c2c(n(cc2CCN(C)C)C)ccc1)(O)(O)=O

InChI:

InChI=1/C13H19N2O4P/c1-14(2)8-7-10-9-15(3)11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7743 kcal/mol

Physical Properties
Molecular Weight: 298.279 g/mol	logS: -0.99449	SlogP: 1.04287	Reactive groups: 0

Topological Properties
Globularity: 0.155059	Sterimol/B1: 2.13508	Sterimol/B2: 3.51702	Sterimol/B3: 4.17195
Sterimol/B4: 9.00503	Sterimol/L: 12.6797

Surface and Volume Properties
Accessible surface: 515.901	Positive charged surface: 368.037	Negative charged surface: 145.082	Volume: 272
Hydrophobic surface: 375.215	Hydrophilic surface: 140.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02853122
PUBCHEM-ZINC02017303