MMsINC Database Search


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MMsINC code: MMs01423375

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)CCCNC(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H18N2O3/c1-20-15(19)7-4-8-16-14(18)9-11-10-17-13-6-3-2-5-12(11)13/h2-3,5-6,10,17H,4,7-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9594 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.37424	SlogP: 1.77977	Reactive groups: 1

Topological Properties
Globularity: 0.0348911	Sterimol/B1: 3.00495	Sterimol/B2: 3.54632	Sterimol/B3: 4.2961
Sterimol/B4: 5.12637	Sterimol/L: 18.583

Surface and Volume Properties
Accessible surface: 551.016	Positive charged surface: 386.099	Negative charged surface: 161.515	Volume: 270.375
Hydrophobic surface: 420.365	Hydrophilic surface: 130.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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.