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| SMILES: | O=C1N=C(NC=2NCC(N(C1=2)C=O)CCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O7/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)7-8-23-12-3-1-11(2-4-12)18(32)25-14(20(34)35)5-6-15(30)31/h1-4,10,13-14,23H,5-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33)/p-2/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.457 g/mol | logS: -3.44773 | SlogP: -4.0892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0747142 | Sterimol/B1: 2.41085 | Sterimol/B2: 2.85614 | Sterimol/B3: 7.29256 | |||
| Sterimol/B4: 7.72487 | Sterimol/L: 19.2011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.769 | Positive charged surface: 446.78 | Negative charged surface: 306.989 | Volume: 419.5 | |||
| Hydrophobic surface: 285.76 | Hydrophilic surface: 468.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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