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| SMILES: | O(CC(O)Cn1c2c(nc1NCCCn1ccnc1)N(C)C(=O)N(C)C2=O)c1ccccc1C |
| InChI: | InChI=1/C23H29N7O4/c1-16-7-4-5-8-18(16)34-14-17(31)13-30-19-20(27(2)23(33)28(3)21(19)32)26-22(30)25-9-6-11-29-12-10-24-15-29/h4-5,7-8,10,12,15,17,31H,6,9,11,13-14H2,1-3H3,(H,25,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.4552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.53 g/mol | logS: -3.38352 | SlogP: 2.50472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973919 | Sterimol/B1: 2.08175 | Sterimol/B2: 6.64569 | Sterimol/B3: 7.25527 | |||
| Sterimol/B4: 10.5992 | Sterimol/L: 16.4282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.815 | Positive charged surface: 608.518 | Negative charged surface: 193.297 | Volume: 443.25 | |||
| Hydrophobic surface: 642.612 | Hydrophilic surface: 159.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.