MMsINC Database Search


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MMsINC code: MMs03309550

Type: Neutral
Formula: C₂₂H₂₇N₂O₂P

SMILES:

P(=O)(N1CCOCC1)(\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccccc1

InChI:

InChI=1/C22H27N2O2P/c1-22(2)19-11-7-8-12-20(19)23(3)21(22)17-27(25,18-9-5-4-6-10-18)24-13-15-26-16-14-24/h4-12,17H,13-16H2,1-3H3/b21-17+/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.494 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -3.63775	SlogP: 3.121	Reactive groups: 0

Topological Properties
Globularity: 0.224473	Sterimol/B1: 2.54057	Sterimol/B2: 5.30022	Sterimol/B3: 6.48733
Sterimol/B4: 7.18928	Sterimol/L: 15.234

Surface and Volume Properties
Accessible surface: 624.015	Positive charged surface: 443.857	Negative charged surface: 180.158	Volume: 378
Hydrophobic surface: 587.041	Hydrophilic surface: 36.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.