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| SMILES: | O=C(N(Cc1ccccc1)CCC(=O)NCCN1CCCCC1)c1nccnc1 |
| InChI: | InChI=1/C22H29N5O2/c28-21(25-12-16-26-13-5-2-6-14-26)9-15-27(18-19-7-3-1-4-8-19)22(29)20-17-23-10-11-24-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18H2,(H,25,28) |
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Potential Energy Epot(MMFF94)=104.479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.507 g/mol | logS: -1.53609 | SlogP: 2.3776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458382 | Sterimol/B1: 2.44503 | Sterimol/B2: 2.92688 | Sterimol/B3: 4.91858 | |||
| Sterimol/B4: 9.34726 | Sterimol/L: 20.0222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.783 | Positive charged surface: 532.139 | Negative charged surface: 164.645 | Volume: 397 | |||
| Hydrophobic surface: 606.051 | Hydrophilic surface: 90.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
