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| SMILES: | OC(=O)CNC(=O)C(NC(=O)c1ccccc1)CCCN=C(N)N |
| InChI: | InChI=1/C15H21N5O4/c16-15(17)18-8-4-7-11(14(24)19-9-12(21)22)20-13(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,24)(H,20,23)(H,21,22)(H4,16,17,18)/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.2772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.364 g/mol | logS: -2.4235 | SlogP: -0.9606 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0926002 | Sterimol/B1: 2.76787 | Sterimol/B2: 3.04909 | Sterimol/B3: 3.91539 | |||
| Sterimol/B4: 11.1058 | Sterimol/L: 15.3389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.642 | Positive charged surface: 405.242 | Negative charged surface: 221.4 | Volume: 310.25 | |||
| Hydrophobic surface: 310.027 | Hydrophilic surface: 316.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.