MMsINC Database Search


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MMsINC code: MMs00810302

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C/C(=N/OC(=O)c1cc(C)c(cc1)C)/N

InChI:

InChI=1/C18H20N2O3/c1-12-8-9-15(10-13(12)2)18(21)23-20-17(19)11-14-6-4-5-7-16(14)22-3/h4-10H,11H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.096 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.98792	SlogP: 2.98371	Reactive groups: 0

Topological Properties
Globularity: 0.105104	Sterimol/B1: 4.86958	Sterimol/B2: 4.9693	Sterimol/B3: 5.02472
Sterimol/B4: 5.11653	Sterimol/L: 14.9276

Surface and Volume Properties
Accessible surface: 588.853	Positive charged surface: 396.948	Negative charged surface: 191.905	Volume: 310.125
Hydrophobic surface: 491.101	Hydrophilic surface: 97.752

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.