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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])Cc1ccccc1)CCCC[NH3+] |
| InChI: | InChI=1/C25H30N4O2/c26-15-7-6-12-23(29-24(30)22(27)16-18-8-2-1-3-9-18)25(31)28-21-14-13-19-10-4-5-11-20(19)17-21/h1-5,8-11,13-14,17,22-23H,6-7,12,15-16,26-27H2,(H,28,31)(H,29,30)/p+2/t22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.0079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.557 g/mol | logS: -5.40604 | SlogP: 1.52847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068287 | Sterimol/B1: 2.10859 | Sterimol/B2: 3.51039 | Sterimol/B3: 4.27066 | |||
| Sterimol/B4: 13.5565 | Sterimol/L: 19.189 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.284 | Positive charged surface: 530.228 | Negative charged surface: 242.488 | Volume: 435.25 | |||
| Hydrophobic surface: 589.762 | Hydrophilic surface: 193.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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