MMsINC Database Search


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MMsINC code: MMs00114428

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCCN1Cc2c(cccc2)C1=O

InChI:

InChI=1/C18H18N2O3/c1-23-16-9-5-4-8-15(16)17(21)19-10-11-20-12-13-6-2-3-7-14(13)18(20)22/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.054 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.53827	SlogP: 2.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0438071	Sterimol/B1: 2.52875	Sterimol/B2: 3.83853	Sterimol/B3: 4.06386
Sterimol/B4: 7.47236	Sterimol/L: 17.9953

Surface and Volume Properties
Accessible surface: 576.902	Positive charged surface: 383.409	Negative charged surface: 193.494	Volume: 300.25
Hydrophobic surface: 490.262	Hydrophilic surface: 86.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.