MMsINC Database Search


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MMsINC code: MMs02242940

Type: Ionized
Formula: C₁₄H₂₂N₂O₃P+

SMILES:

P(OCC)(OCC)(=O)C([NH3+])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/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.211 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -1.93277	SlogP: 1.47427	Reactive groups: 0

Topological Properties
Globularity: 0.177288	Sterimol/B1: 2.41683	Sterimol/B2: 2.54302	Sterimol/B3: 5.95191
Sterimol/B4: 7.45051	Sterimol/L: 14.9006

Surface and Volume Properties
Accessible surface: 558.462	Positive charged surface: 380.203	Negative charged surface: 175.15	Volume: 289.5
Hydrophobic surface: 387.079	Hydrophilic surface: 171.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02242939
NCID-ZINC01587002