MMsINC Database Search


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MMsINC code: MMs02931456

Type: Neutral
Formula: C₂₀H₂₃N₂O₃P

SMILES:

P1(OC(C)C(O1)C)(=O)C(Nc1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N2O3P/c1-13-8-10-16(11-9-13)22-20(26(23)24-14(2)15(3)25-26)18-12-21-19-7-5-4-6-17(18)19/h4-12,14-15,20-22H,1-3H3/t14-,15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.488 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -4.41789	SlogP: 4.62922	Reactive groups: 0

Topological Properties
Globularity: 0.252977	Sterimol/B1: 3.14784	Sterimol/B2: 3.46339	Sterimol/B3: 5.53348
Sterimol/B4: 8.36881	Sterimol/L: 15.3106

Surface and Volume Properties
Accessible surface: 627.115	Positive charged surface: 367.444	Negative charged surface: 255.315	Volume: 353.5
Hydrophobic surface: 503.083	Hydrophilic surface: 124.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.