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| SMILES: | [nH]1c2c(cccc2)c(CCNC)c1C1C2C(C=C(CC2(C)C)C)C23Nc4c(C12CCN3C )cccc4 |
| InChI: | InChI=1/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=292.737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.7 g/mol | logS: -6.07525 | SlogP: 6.03087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.475856 | Sterimol/B1: 2.20108 | Sterimol/B2: 5.18261 | Sterimol/B3: 5.74577 | |||
| Sterimol/B4: 8.55657 | Sterimol/L: 14.8835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.054 | Positive charged surface: 492.752 | Negative charged surface: 172.9 | Volume: 489.125 | |||
| Hydrophobic surface: 594.921 | Hydrophilic surface: 72.133 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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