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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)NN |
| InChI: | InChI=1/C21H23N5O4/c22-26-19(27)12-24-20(28)18(10-15-11-23-17-9-5-4-8-16(15)17)25-21(29)30-13-14-6-2-1-3-7-14/h1-9,11,18,23H,10,12-13,22H2,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.446 g/mol | logS: -4.15816 | SlogP: 1.37787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519002 | Sterimol/B1: 2.95218 | Sterimol/B2: 3.52663 | Sterimol/B3: 3.92486 | |||
| Sterimol/B4: 8.60715 | Sterimol/L: 19.7631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.113 | Positive charged surface: 417.814 | Negative charged surface: 246.995 | Volume: 381.75 | |||
| Hydrophobic surface: 399.995 | Hydrophilic surface: 267.118 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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: no related molecules available.