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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)NC(CC(C)C)C(=O)N)c1ccccc1 |
| InChI: | InChI=1/C19H30N6O3/c1-12(2)11-15(16(20)26)25-18(28)14(9-6-10-23-19(21)22)24-17(27)13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H2,20,26)(H,24,27)(H,25,28)(H4,21,22,23)/p+1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=-22.2645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.496 g/mol | logS: -4.24125 | SlogP: -1.7552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118567 | Sterimol/B1: 2.26753 | Sterimol/B2: 6.15657 | Sterimol/B3: 6.68858 | |||
| Sterimol/B4: 6.89137 | Sterimol/L: 16.7661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.32 | Positive charged surface: 503.612 | Negative charged surface: 203.708 | Volume: 391.125 | |||
| Hydrophobic surface: 407.965 | Hydrophilic surface: 299.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| 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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