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| SMILES: | O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)C[NH+](CC=1NC(=O)c2c(N=1)cc cc2)CC)CC(C)C |
| InChI: | InChI=1/C25H35N7O4/c1-6-30(13-19-27-18-10-8-7-9-17(18)23(34)28-19)14-20(33)31(11-15(2)3)21-22(26)32(12-16(4)5)25(36)29-24(21)35/h7-10,15-16H,6,11-14,26H2,1-5H3,(H,27,28,34)(H,29,35,36)/p+1 |
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Potential Energy Epot(MMFF94)=69.1363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.608 g/mol | logS: -4.74843 | SlogP: 0.185 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127079 | Sterimol/B1: 2.43109 | Sterimol/B2: 6.10955 | Sterimol/B3: 7.86802 | |||
| Sterimol/B4: 8.13222 | Sterimol/L: 17.7163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 803.159 | Positive charged surface: 548.988 | Negative charged surface: 254.172 | Volume: 488.625 | |||
| Hydrophobic surface: 497.322 | Hydrophilic surface: 305.837 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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