MMsINC Database Search


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MMsINC code: MMs01872075

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O1c2c(cccc2)C(=Nc2c1cccc2)NCC(OCC)=O

InChI:

InChI=1/C17H16N2O3/c1-2-21-16(20)11-18-17-12-7-3-5-9-14(12)22-15-10-6-4-8-13(15)19-17/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8994 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.32223	SlogP: 3.0233	Reactive groups: 1

Topological Properties
Globularity: 0.0392584	Sterimol/B1: 3.02063	Sterimol/B2: 3.11019	Sterimol/B3: 4.90088
Sterimol/B4: 6.70146	Sterimol/L: 16.1107

Surface and Volume Properties
Accessible surface: 555.242	Positive charged surface: 351.545	Negative charged surface: 203.696	Volume: 283.125
Hydrophobic surface: 467.374	Hydrophilic surface: 87.868

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