MMsINC Database Search


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MMsINC code: MMs02630368

Type: Ionized
Formula: C₁₂H₁₈N₂O₃P-

SMILES:

P(=O)([O-])(CCc1ncccc1)CN1CCOCC1

InChI:

InChI=1/C12H19N2O3P/c15-18(16,11-14-6-8-17-9-7-14)10-4-12-3-1-2-5-13-12/h1-3,5H,4,6-11H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.379 kcal/mol

Physical Properties
Molecular Weight: 269.261 g/mol	logS: 0.29782	SlogP: -0.51803	Reactive groups: 0

Topological Properties
Globularity: 0.029374	Sterimol/B1: 3.13178	Sterimol/B2: 3.18822	Sterimol/B3: 3.35346
Sterimol/B4: 4.65254	Sterimol/L: 16.194

Surface and Volume Properties
Accessible surface: 500.587	Positive charged surface: 365.563	Negative charged surface: 135.024	Volume: 253.875
Hydrophobic surface: 423.004	Hydrophilic surface: 77.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02630367
PUBCHEM-ZINC00051314