MMsINC Database Search


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MMsINC code: MMs01317002

Type: Neutral
Formula: C₂₀H₂₂NO₂P

SMILES:

P1(=O)(N(CCC)C)C=C(OC(=C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22NO2P/c1-3-14-21(2)24(22)15-19(17-10-6-4-7-11-17)23-20(16-24)18-12-8-5-9-13-18/h4-13,15-16H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9207 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -4.10606	SlogP: 4.5635	Reactive groups: 0

Topological Properties
Globularity: 0.0667172	Sterimol/B1: 3.47057	Sterimol/B2: 4.43254	Sterimol/B3: 5.26736
Sterimol/B4: 8.66531	Sterimol/L: 15.9772

Surface and Volume Properties
Accessible surface: 606.742	Positive charged surface: 351.322	Negative charged surface: 255.42	Volume: 339.5
Hydrophobic surface: 533.27	Hydrophilic surface: 73.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.