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| SMILES: | O1CC[NH+](CC1)CCCC(C(CC)C)(CNC(=O)C[NH+](CC)CC)c1c2c(ccc1)cc cc2 |
| InChI: | InChI=1/C29H45N3O2/c1-5-24(4)29(16-11-17-32-18-20-34-21-19-32,23-30-28(33)22-31(6-2)7-3)27-15-10-13-25-12-8-9-14-26(25)27/h8-10,12-15,24H,5-7,11,16-23H2,1-4H3,(H,30,33)/p+2/t24-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=135.091 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.714 g/mol | logS: -6.18879 | SlogP: 1.8599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137681 | Sterimol/B1: 2.42973 | Sterimol/B2: 3.50859 | Sterimol/B3: 7.10361 | |||
| Sterimol/B4: 10.9338 | Sterimol/L: 19.6636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 835.405 | Positive charged surface: 627 | Negative charged surface: 204.672 | Volume: 520.125 | |||
| Hydrophobic surface: 682.823 | Hydrophilic surface: 152.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | ||||
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