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| SMILES: | O=C1c2c(ccc(NC(=O)CCC3[NH2+]CCCC3)c2)C(=O)c2c1ccc(NC(=O)CC[N H+]1CCCCC1)c2 |
| InChI: | InChI=1/C30H36N4O4/c35-27(12-9-20-6-2-3-14-31-20)32-21-7-10-23-25(18-21)29(37)24-11-8-22(19-26(24)30(23)38)33-28(36)13-17-34-15-4-1-5-16-34/h7-8,10-11,18-20,31H,1-6,9,12-17H2,(H,32,35)(H,33,36)/p+2/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.658 g/mol | logS: -5.37914 | SlogP: 1.694 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00765475 | Sterimol/B1: 2.81725 | Sterimol/B2: 3.12282 | Sterimol/B3: 3.55957 | |||
| Sterimol/B4: 6.19169 | Sterimol/L: 30.3401 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 894.088 | Positive charged surface: 660.492 | Negative charged surface: 233.596 | Volume: 513.25 | |||
| Hydrophobic surface: 680.302 | Hydrophilic surface: 213.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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