MMsINC Database Search


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MMsINC code: MMs01082982

Type: Neutral
Formula: C₂₁H₂₅N₂O₃P

SMILES:

P1(OCC(CO1)(C)C)(=O)C(Nc1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N2O3P/c1-15-8-10-16(11-9-15)23-20(27(24)25-13-21(2,3)14-26-27)18-12-22-19-7-5-4-6-17(18)19/h4-12,20,22-23H,13-14H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.015 kcal/mol

Physical Properties
Molecular Weight: 384.416 g/mol	logS: -4.36878	SlogP: 4.87842	Reactive groups: 0

Topological Properties
Globularity: 0.218104	Sterimol/B1: 3.20947	Sterimol/B2: 3.50386	Sterimol/B3: 5.68918
Sterimol/B4: 9.00075	Sterimol/L: 15.3196

Surface and Volume Properties
Accessible surface: 639.848	Positive charged surface: 393.961	Negative charged surface: 241.598	Volume: 369.125
Hydrophobic surface: 527.061	Hydrophilic surface: 112.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.