MMsINC Database Search


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MMsINC code: MMs03083361

Type: Neutral
Formula: C₁₄H₂₅N₂OP

SMILES:

P(=O)(Nc1ncc(cc1)C)(CCCC)CCCC

InChI:

InChI=1/C14H25N2OP/c1-4-6-10-18(17,11-7-5-2)16-14-9-8-13(3)12-15-14/h8-9,12H,4-7,10-11H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9048 kcal/mol

Physical Properties
Molecular Weight: 268.341 g/mol	logS: -1.9254	SlogP: 3.61002	Reactive groups: 0

Topological Properties
Globularity: 0.101284	Sterimol/B1: 2.47748	Sterimol/B2: 3.34432	Sterimol/B3: 4.33456
Sterimol/B4: 8.00759	Sterimol/L: 16.3402

Surface and Volume Properties
Accessible surface: 553.12	Positive charged surface: 389.815	Negative charged surface: 163.305	Volume: 286.25
Hydrophobic surface: 459.275	Hydrophilic surface: 93.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.