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| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCC[NH+](C)C)c1n(cc(NC(=O)CCC=C2C3N=NC 2CC3)c1)C |
| InChI: | InChI=1/C25H34N8O3/c1-31(2)11-10-26-24(35)21-13-17(15-32(21)3)28-25(36)22-12-16(14-33(22)4)27-23(34)7-5-6-18-19-8-9-20(18)30-29-19/h6,12-15,19-20H,5,7-11H2,1-4H3,(H,26,35)(H,27,34)(H,28,36)/p+1/b18-6-/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.8322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.608 g/mol | logS: -1.57678 | SlogP: 1.8505 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0196853 | Sterimol/B1: 2.45731 | Sterimol/B2: 3.463 | Sterimol/B3: 4.00027 | |||
| Sterimol/B4: 10.404 | Sterimol/L: 26.6101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 886.709 | Positive charged surface: 668.723 | Negative charged surface: 217.986 | Volume: 488.25 | |||
| Hydrophobic surface: 587.8 | Hydrophilic surface: 298.909 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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