MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00570645

Type: Neutral
Formula: C₁₆H₂₃N₂O₃P

SMILES:

P(OC)(O)(=O)C(N1CCCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H23N2O3P/c1-21-22(19,20)16(18-9-5-2-6-10-18)11-13-12-17-15-8-4-3-7-14(13)15/h3-4,7-8,12,16-17H,2,5-6,9-11H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6318 kcal/mol

Physical Properties
Molecular Weight: 322.345 g/mol	logS: -1.91824	SlogP: 2.28397	Reactive groups: 0

Topological Properties
Globularity: 0.128676	Sterimol/B1: 2.1678	Sterimol/B2: 3.45636	Sterimol/B3: 4.01138
Sterimol/B4: 8.77835	Sterimol/L: 14.5261

Surface and Volume Properties
Accessible surface: 532.567	Positive charged surface: 375.857	Negative charged surface: 153.057	Volume: 306
Hydrophobic surface: 437.926	Hydrophilic surface: 94.641

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.