MMsINC Database Search


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MMsINC code: MMs02319738

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)NCCCCCC

InChI:

InChI=1/C17H26N2O3/c1-2-3-4-8-11-18-16(20)12-15(17(21)22)19-13-14-9-6-5-7-10-14/h5-7,9-10,15,19H,2-4,8,11-13H2,1H3,(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)=35.4505 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.25035	SlogP: 2.5824	Reactive groups: 0

Topological Properties
Globularity: 0.030328	Sterimol/B1: 2.64288	Sterimol/B2: 3.66872	Sterimol/B3: 5.11005
Sterimol/B4: 7.31556	Sterimol/L: 18.8106

Surface and Volume Properties
Accessible surface: 626.104	Positive charged surface: 447.111	Negative charged surface: 178.994	Volume: 318.375
Hydrophobic surface: 467.39	Hydrophilic surface: 158.714

Pharmacophoric Properties
Hydrogen bond donors: 4	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.