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| SMILES: | O=C([O-])C1N(CCC1)C(=O)C(NC(=O)C([NH3+])CC(C)C)CCCNC(=[NH2+] )N |
| InChI: | InChI=1/C17H32N6O4/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-8-4-6-13(23)16(26)27/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/p+1/t11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=-6.66441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.489 g/mol | logS: -2.56444 | SlogP: -4.6877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111708 | Sterimol/B1: 4.09879 | Sterimol/B2: 4.14267 | Sterimol/B3: 6.73568 | |||
| Sterimol/B4: 7.69409 | Sterimol/L: 16.6061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.891 | Positive charged surface: 528.471 | Negative charged surface: 178.42 | Volume: 382.25 | |||
| Hydrophobic surface: 340.779 | Hydrophilic surface: 366.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| 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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