MMsINC Database Search


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MMsINC code: MMs03003888

Type: Neutral
Formula: C₁₂H₂₁N₂OP

SMILES:

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

InChI:

InChI=1/C12H21N2OP/c1-9(2)16(15,10(3)4)14-12-7-6-11(5)8-13-12/h6-10H,1-5H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8351 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -1.14584	SlogP: 2.82662	Reactive groups: 0

Topological Properties
Globularity: 0.110545	Sterimol/B1: 3.17528	Sterimol/B2: 4.28712	Sterimol/B3: 4.49363
Sterimol/B4: 4.84447	Sterimol/L: 13.8062

Surface and Volume Properties
Accessible surface: 472.964	Positive charged surface: 313.536	Negative charged surface: 159.428	Volume: 247.875
Hydrophobic surface: 362.836	Hydrophilic surface: 110.128

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.