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| SMILES: | OC(=O)C(NCCCN)CC(=O)Nc1cccc(C)c1C |
| InChI: | InChI=1/C15H23N3O3/c1-10-5-3-6-12(11(10)2)18-14(19)9-13(15(20)21)17-8-4-7-16/h3,5-6,13,17H,4,7-9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.367 g/mol | logS: -1.75919 | SlogP: 1.02364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0288693 | Sterimol/B1: 2.65776 | Sterimol/B2: 3.00163 | Sterimol/B3: 4.09901 | |||
| Sterimol/B4: 7.18939 | Sterimol/L: 15.8447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.299 | Positive charged surface: 396.562 | Negative charged surface: 168.738 | Volume: 289.75 | |||
| Hydrophobic surface: 376.123 | Hydrophilic surface: 189.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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
