MMsINC Database Search


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MMsINC code: MMs02087195

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OC(=O)C(N1CCCCC1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C17H24N2O3/c1-12-6-7-14(13(2)10-12)18-16(20)11-15(17(21)22)19-8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.044 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.75116	SlogP: 2.57114	Reactive groups: 0

Topological Properties
Globularity: 0.128387	Sterimol/B1: 2.53767	Sterimol/B2: 3.66232	Sterimol/B3: 4.82217
Sterimol/B4: 6.97551	Sterimol/L: 14.6759

Surface and Volume Properties
Accessible surface: 555.031	Positive charged surface: 388.379	Negative charged surface: 166.652	Volume: 303.75
Hydrophobic surface: 461.909	Hydrophilic surface: 93.122

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.