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| SMILES: | OC1CCC2C(CC3[NH+](C2)CCc2c3[nH]c3c2cccc3)C1C[NH2+]C(CCC[NH+] (CC)CC)C |
| InChI: | InChI=1/C29H46N4O/c1-4-32(5-2)15-8-9-20(3)30-18-25-24-17-27-29-23(22-10-6-7-11-26(22)31-29)14-16-33(27)19-21(24)12-13-28(25)34/h6-7,10-11,20-21,24-25,27-28,30-31,34H,4-5,8-9,12-19H2,1-3H3/p+3/t20-,21+,24+,25+,27-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.1259 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.738 g/mol | logS: -3.78929 | SlogP: 0.80927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581837 | Sterimol/B1: 2.13513 | Sterimol/B2: 6.53088 | Sterimol/B3: 6.6418 | |||
| Sterimol/B4: 8.3621 | Sterimol/L: 19.4267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 842.905 | Positive charged surface: 669.979 | Negative charged surface: 167.965 | Volume: 510 | |||
| Hydrophobic surface: 688.141 | Hydrophilic surface: 154.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 6 | ||||||
| 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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