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| SMILES: | [NH2+](CCc1c2c([nH]c1C1C3C(C=C(CC3(C)C)C)C34Nc5c(C13CCN4C)cc cc5)cccc2)C |
| 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/p+1/t24-,27-,28-,31+,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.708 g/mol | logS: -6.05086 | SlogP: 5.00467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.439883 | Sterimol/B1: 2.46098 | Sterimol/B2: 4.66327 | Sterimol/B3: 7.87481 | |||
| Sterimol/B4: 8.65915 | Sterimol/L: 14.9858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.151 | Positive charged surface: 547.198 | Negative charged surface: 168.844 | Volume: 511.5 | |||
| Hydrophobic surface: 615.071 | Hydrophilic surface: 102.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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