MMsINC Database Search


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MMsINC code: MMs00453507

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCCCc1ccccc1)CC(C)C)C

InChI:

InChI=1/C17H26N2O3/c1-13(2)12-15(16(20)22-3)19-17(21)18-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H2,18,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.448 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.60306	SlogP: 2.50607	Reactive groups: 1

Topological Properties
Globularity: 0.0456169	Sterimol/B1: 2.12408	Sterimol/B2: 3.01185	Sterimol/B3: 5.03049
Sterimol/B4: 6.758	Sterimol/L: 18.9147

Surface and Volume Properties
Accessible surface: 621.116	Positive charged surface: 440.218	Negative charged surface: 180.898	Volume: 320
Hydrophobic surface: 492.054	Hydrophilic surface: 129.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.