MMsINC Database Search


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MMsINC code: MMs02806321

Type: Neutral
Formula: C₁₃H₂₂NOP

SMILES:

P(=O)(C(C)C)(C(C)C)CCc1ncccc1

InChI:

InChI=1/C13H22NOP/c1-11(2)16(15,12(3)4)10-8-13-7-5-6-9-14-13/h5-7,9,11-12H,8,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8433 kcal/mol

Physical Properties
Molecular Weight: 239.299 g/mol	logS: -1.13525	SlogP: 2.73377	Reactive groups: 0

Topological Properties
Globularity: 0.1447	Sterimol/B1: 2.36803	Sterimol/B2: 3.86657	Sterimol/B3: 3.91926
Sterimol/B4: 7.63078	Sterimol/L: 13.2465

Surface and Volume Properties
Accessible surface: 475.866	Positive charged surface: 319.235	Negative charged surface: 156.631	Volume: 255.75
Hydrophobic surface: 377.454	Hydrophilic surface: 98.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.