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| SMILES: | O=C(NC1CCCCCC1)C1CC[NH+](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)/p+1 |
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Potential Energy Epot(MMFF94)=65.3963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.619 g/mol | logS: -4.32599 | SlogP: 3.5633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0997512 | Sterimol/B1: 2.46529 | Sterimol/B2: 4.83022 | Sterimol/B3: 5.65963 | |||
| Sterimol/B4: 9.48054 | Sterimol/L: 19.2717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.226 | Positive charged surface: 544.779 | Negative charged surface: 233.448 | Volume: 468 | |||
| Hydrophobic surface: 687.036 | Hydrophilic surface: 91.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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