MMsINC Database Search


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MMsINC code: MMs00599181

Type: Neutral
Formula: C₁₂H₂₁N₂P

SMILES:

P(Nc1ncc(cc1)C)(C(C)C)C(C)C

InChI:

InChI=1/C12H21N2P/c1-9(2)15(10(3)4)14-12-7-6-11(5)8-13-12/h6-10H,1-5H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.095 kcal/mol

Physical Properties
Molecular Weight: 224.288 g/mol	logS: -1.29532	SlogP: 4.01562	Reactive groups: 1

Topological Properties
Globularity: 0.141981	Sterimol/B1: 3.21225	Sterimol/B2: 3.95425	Sterimol/B3: 4.45805
Sterimol/B4: 4.61946	Sterimol/L: 13.0134

Surface and Volume Properties
Accessible surface: 466.63	Positive charged surface: 324.686	Negative charged surface: 141.943	Volume: 243.75
Hydrophobic surface: 372.43	Hydrophilic surface: 94.2

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