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| SMILES: | Oc1cc(ccc1)C([NH+]1CC([NH+](CC1C)CC=C)C)c1ccc(cc1)C(=O)N(CC) CC |
| InChI: | InChI=1/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/p+2/t20-,21-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=132.275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.628 g/mol | logS: -4.50544 | SlogP: 1.8055 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116598 | Sterimol/B1: 2.95069 | Sterimol/B2: 4.19911 | Sterimol/B3: 4.86824 | |||
| Sterimol/B4: 11.4509 | Sterimol/L: 17.6787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.164 | Positive charged surface: 527.351 | Negative charged surface: 246.813 | Volume: 478 | |||
| Hydrophobic surface: 559.168 | Hydrophilic surface: 214.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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