MMsINC Database Search


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MMsINC code: MMs03005577

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O=C1N(C(=O)c2c3c1ccc(NCCO)c3ccc2)c1ccccc1

InChI:

InChI=1/C20H16N2O3/c23-12-11-21-17-10-9-16-18-14(17)7-4-8-15(18)19(24)22(20(16)25)13-5-2-1-3-6-13/h1-10,21,23H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.402 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.23039	SlogP: 3.0446	Reactive groups: 0

Topological Properties
Globularity: 0.0393496	Sterimol/B1: 3.61531	Sterimol/B2: 3.66608	Sterimol/B3: 3.6751
Sterimol/B4: 6.32388	Sterimol/L: 17.9304

Surface and Volume Properties
Accessible surface: 566.862	Positive charged surface: 335.274	Negative charged surface: 220.212	Volume: 311.375
Hydrophobic surface: 442.784	Hydrophilic surface: 124.078

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

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.