MMsINC Database Search


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MMsINC code: MMs01878064

Type: Neutral
Formula: C₂₁H₃₁N₂O₃P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H31N2O3P/c1-16(2)25-27(24,26-17(3)4)21(22-19-10-8-7-9-11-19)18-12-14-20(15-13-18)23(5)6/h7-17,21-22H,1-6H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.378 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -4.08706	SlogP: 4.9317	Reactive groups: 0

Topological Properties
Globularity: 0.148089	Sterimol/B1: 4.23291	Sterimol/B2: 4.4984	Sterimol/B3: 4.68192
Sterimol/B4: 9.07681	Sterimol/L: 15.4298

Surface and Volume Properties
Accessible surface: 682.93	Positive charged surface: 475.359	Negative charged surface: 207.571	Volume: 394.875
Hydrophobic surface: 586.57	Hydrophilic surface: 96.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.