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| SMILES: | O(C(=O)C(NC(=O)c1ccccc1)CCCNC(=[NH2+])N)CC |
| InChI: | InChI=1/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-30.9452 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.374 g/mol | logS: -2.96608 | SlogP: -1.2083 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985436 | Sterimol/B1: 2.25201 | Sterimol/B2: 3.10426 | Sterimol/B3: 4.47278 | |||
| Sterimol/B4: 12.3727 | Sterimol/L: 14.3768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.965 | Positive charged surface: 439.389 | Negative charged surface: 186.576 | Volume: 306.5 | |||
| Hydrophobic surface: 389.298 | Hydrophilic surface: 236.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 3 | |||
| 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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