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| SMILES: | O=C(NCc1ccccc1)C(NC(=O)CCCCCN)Cc1ccccc1 |
| InChI: | InChI=1/C22H29N3O2/c23-15-9-3-8-14-21(26)25-20(16-18-10-4-1-5-11-18)22(27)24-17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17,23H2,(H,24,27)(H,25,26)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.0805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.493 g/mol | logS: -3.71154 | SlogP: 2.81577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0477932 | Sterimol/B1: 2.18391 | Sterimol/B2: 3.77088 | Sterimol/B3: 4.04133 | |||
| Sterimol/B4: 8.02871 | Sterimol/L: 21.555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.62 | Positive charged surface: 478.635 | Negative charged surface: 219.985 | Volume: 384.375 | |||
| Hydrophobic surface: 563.654 | Hydrophilic surface: 134.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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
