MMsINC Database Search


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MMsINC code: MMs02466428

Type: Neutral
Formula: C₁₇H₂₀NOP

SMILES:

P1(=O)(N(CCCC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20NOP/c19-20(17-11-5-2-6-12-17)14-8-7-13-18(20)15-16-9-3-1-4-10-16/h1-6,9-12H,7-8,13-15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4125 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -3.01927	SlogP: 3.0822	Reactive groups: 0

Topological Properties
Globularity: 0.106959	Sterimol/B1: 2.42503	Sterimol/B2: 4.63331	Sterimol/B3: 4.76876
Sterimol/B4: 6.9287	Sterimol/L: 12.9069

Surface and Volume Properties
Accessible surface: 492.895	Positive charged surface: 288.566	Negative charged surface: 204.33	Volume: 284.875
Hydrophobic surface: 461.162	Hydrophilic surface: 31.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.