MMsINC Database Search


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MMsINC code: MMs03396578

Type: Ionized
Formula: C₁₈H₂₃NO₂P-

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)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9133 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.99738	SlogP: 3.0611	Reactive groups: 0

Topological Properties
Globularity: 0.113558	Sterimol/B1: 3.81984	Sterimol/B2: 3.87885	Sterimol/B3: 4.07448
Sterimol/B4: 7.84058	Sterimol/L: 16.2549

Surface and Volume Properties
Accessible surface: 591.265	Positive charged surface: 355.776	Negative charged surface: 235.489	Volume: 322.5
Hydrophobic surface: 501.816	Hydrophilic surface: 89.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03396577
PUBCHEM-ZINC05817363