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| SMILES: | O=C(NC1CCCCCC1)C1CCN(CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1 |
| InChI: | InChI=1/C27H35N5O/c33-26(29-24-10-4-1-2-5-11-24)22-14-18-30(19-15-22)21-23-20-28-32(25-12-6-3-7-13-25)27(23)31-16-8-9-17-31/h3,6-9,12-13,16-17,20,22,24H,1-2,4-5,10-11,14-15,18-19,21H2,(H,29,33) |
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Potential Energy Epot(MMFF94)=101.739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.611 g/mol | logS: -4.35038 | SlogP: 4.9804 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100836 | Sterimol/B1: 2.33744 | Sterimol/B2: 3.70331 | Sterimol/B3: 6.24408 | |||
| Sterimol/B4: 8.58657 | Sterimol/L: 19.9847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.246 | Positive charged surface: 517.445 | Negative charged surface: 228.801 | Volume: 455.625 | |||
| Hydrophobic surface: 672.701 | Hydrophilic surface: 73.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules
