MMsINC Database Search


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MMsINC code: MMs02367371

Type: Neutral
Formula: C₁₇H₂₂NO₂P

SMILES:

P1(Oc2c3ncccc3ccc2)(=O)C(C)(C)C(C)C1(C)C

InChI:

InChI=1/C17H22NO2P/c1-12-16(2,3)21(19,17(12,4)5)20-14-10-6-8-13-9-7-11-18-15(13)14/h6-12H,1-5H3/t12-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.897 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -3.50866	SlogP: 4.0284	Reactive groups: 0

Topological Properties
Globularity: 0.156809	Sterimol/B1: 1.969	Sterimol/B2: 4.67523	Sterimol/B3: 5.26378
Sterimol/B4: 5.71881	Sterimol/L: 12.9931

Surface and Volume Properties
Accessible surface: 511.515	Positive charged surface: 311.942	Negative charged surface: 181.984	Volume: 296
Hydrophobic surface: 403.012	Hydrophilic surface: 108.503

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.