MMsINC Database Search


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MMsINC code: MMs01922832

Type: Neutral
Formula: C₂₁H₃₁N₂O₃P

SMILES:

P(OCCCC)(=O)(C(O)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H31N2O3P/c1-6-7-16-26-27(25,20-14-12-19(13-15-20)23(4)5)21(24)17-8-10-18(11-9-17)22(2)3/h8-15,21,24H,6-7,16H2,1-5H3/t21-,27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.001 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -3.52579	SlogP: 3.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0619066	Sterimol/B1: 2.35359	Sterimol/B2: 3.26798	Sterimol/B3: 3.98838
Sterimol/B4: 10.6843	Sterimol/L: 18.8283

Surface and Volume Properties
Accessible surface: 710.462	Positive charged surface: 546.197	Negative charged surface: 164.265	Volume: 399.625
Hydrophobic surface: 636.704	Hydrophilic surface: 73.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.