MMsINC Database Search


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MMsINC code: MMs03396581

Type: Neutral
Formula: C₁₈H₂₄NO₂P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1)CC(C)C

InChI:

InChI=1/C18H24NO2P/c1-15(2)14-22(20,21)18(17-11-7-4-8-12-17)19-13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5117 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.92586	SlogP: 3.6931	Reactive groups: 0

Topological Properties
Globularity: 0.104464	Sterimol/B1: 2.34397	Sterimol/B2: 2.92305	Sterimol/B3: 4.34489
Sterimol/B4: 8.53608	Sterimol/L: 15.8095

Surface and Volume Properties
Accessible surface: 587.013	Positive charged surface: 357.507	Negative charged surface: 229.506	Volume: 322.625
Hydrophobic surface: 489.915	Hydrophilic surface: 97.098

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03396582
PUBCHEM-ZINC05817365