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| SMILES: | O=C(N)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)Cc1ccccc1 |
| InChI: | InChI=1/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/p+2/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-13.0055 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.413 g/mol | logS: -2.2377 | SlogP: -3.74673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0716722 | Sterimol/B1: 2.53535 | Sterimol/B2: 3.65902 | Sterimol/B3: 4.17106 | |||
| Sterimol/B4: 8.72369 | Sterimol/L: 16.755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.892 | Positive charged surface: 455.624 | Negative charged surface: 152.269 | Volume: 325.625 | |||
| Hydrophobic surface: 285.551 | Hydrophilic surface: 322.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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