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| SMILES: | O=C([O-])c1n(c2c(cccc2)c1C[NH2+]CC1[NH+](CCC1)CC)Cc1ccccc1C |
| InChI: | InChI=1/C25H31N3O2/c1-3-27-14-8-11-20(27)15-26-16-22-21-12-6-7-13-23(21)28(24(22)25(29)30)17-19-10-5-4-9-18(19)2/h4-7,9-10,12-13,20,26H,3,8,11,14-17H2,1-2H3,(H,29,30)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=34.6635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.55 g/mol | logS: -4.66258 | SlogP: 1.02492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129975 | Sterimol/B1: 2.44228 | Sterimol/B2: 4.19131 | Sterimol/B3: 6.3528 | |||
| Sterimol/B4: 8.88683 | Sterimol/L: 15.7028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665 | Positive charged surface: 457.266 | Negative charged surface: 203.621 | Volume: 420.375 | |||
| Hydrophobic surface: 567.472 | Hydrophilic surface: 97.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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