MMsINC Database Search


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MMsINC code: MMs01269912

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C15H20N2O3/c1-20-13-7-5-12(6-8-13)15(19)16-9-3-11-17-10-2-4-14(17)18/h5-8H,2-4,9-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3401 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.08227	SlogP: 1.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0323475	Sterimol/B1: 1.969	Sterimol/B2: 3.36827	Sterimol/B3: 4.03537
Sterimol/B4: 6.88894	Sterimol/L: 17.5718

Surface and Volume Properties
Accessible surface: 553.213	Positive charged surface: 397.496	Negative charged surface: 155.717	Volume: 274.5
Hydrophobic surface: 458.988	Hydrophilic surface: 94.225

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.