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| SMILES: | OC(CNC(=O)Nc1ccc(cc1)C=1NCCCN=1)CNC(=O)Nc1ccc(cc1)C=1NCCCN=1 |
| InChI: | InChI=1/C25H32N8O3/c34-21(15-30-24(35)32-19-7-3-17(4-8-19)22-26-11-1-12-27-22)16-31-25(36)33-20-9-5-18(6-10-20)23-28-13-2-14-29-23/h3-10,21,34H,1-2,11-16H2,(H,26,27)(H,28,29)(H2,30,32,35)(H2,31,33,36) |
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Potential Energy Epot(MMFF94)=60.2882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.584 g/mol | logS: -4.24632 | SlogP: 1.4705 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0071076 | Sterimol/B1: 2.3378 | Sterimol/B2: 3.87097 | Sterimol/B3: 4.1448 | |||
| Sterimol/B4: 5.25801 | Sterimol/L: 29.7989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 865.844 | Positive charged surface: 655.17 | Negative charged surface: 210.674 | Volume: 467.25 | |||
| Hydrophobic surface: 618.64 | Hydrophilic surface: 247.204 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.