MMsINC Database Search


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MMsINC code: MMs02828305

Type: Neutral
Formula: C₁₆H₂₁N₂OP

SMILES:

[PH](=O)(CCc1ccc(nc1)C)CCc1ccc(nc1)C

InChI:

InChI=1/C16H21N2OP/c1-13-3-5-15(11-17-13)7-9-20(19)10-8-16-6-4-14(2)18-12-16/h3-6,11-12,20H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9212 kcal/mol

Physical Properties
Molecular Weight: 288.331 g/mol	logS: -1.48283	SlogP: 2.36808	Reactive groups: 0

Topological Properties
Globularity: 0.0508425	Sterimol/B1: 2.14027	Sterimol/B2: 3.42945	Sterimol/B3: 3.92097
Sterimol/B4: 6.15127	Sterimol/L: 19.5772

Surface and Volume Properties
Accessible surface: 585.681	Positive charged surface: 372.153	Negative charged surface: 213.529	Volume: 297.125
Hydrophobic surface: 529.718	Hydrophilic surface: 55.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.