MMsINC Database Search


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MMsINC code: MMs01025047

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1cccc1CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2995 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.75221	SlogP: 4.34982	Reactive groups: 0

Topological Properties
Globularity: 0.0871135	Sterimol/B1: 3.31581	Sterimol/B2: 3.65948	Sterimol/B3: 3.67319
Sterimol/B4: 8.26663	Sterimol/L: 15.0768

Surface and Volume Properties
Accessible surface: 576.218	Positive charged surface: 354.032	Negative charged surface: 217.814	Volume: 309.75
Hydrophobic surface: 445.256	Hydrophilic surface: 130.962

Pharmacophoric Properties
Hydrogen bond donors: 3	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.