MMsINC Database Search


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MMsINC code: MMs00464397

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)C1N(C(=O)c2ccccc2)C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C21H20N2O3/c1-13-19-16(15-10-6-7-11-17(15)22-19)12-18(21(25)26-2)23(13)20(24)14-8-4-3-5-9-14/h3-11,13,18,22H,12H2,1-2H3/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.075 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.55499	SlogP: 3.56447	Reactive groups: 0

Topological Properties
Globularity: 0.131448	Sterimol/B1: 2.25091	Sterimol/B2: 3.44866	Sterimol/B3: 5.08642
Sterimol/B4: 7.9028	Sterimol/L: 15.3031

Surface and Volume Properties
Accessible surface: 550.855	Positive charged surface: 336.207	Negative charged surface: 208.161	Volume: 328.75
Hydrophobic surface: 456.455	Hydrophilic surface: 94.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.