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| SMILES: | O=C(NCCNC(=O)C)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1cc(N)ccc1 |
| InChI: | InChI=1/C21H29N7O2/c1-14(29)23-6-7-24-21(30)19-12-27-8-5-15(19)10-18(27)11-28-13-20(25-26-28)16-3-2-4-17(22)9-16/h2-4,9,13,15,18-19H,5-8,10-12,22H2,1H3,(H,23,29)(H,24,30)/p+1/t15-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.9519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.518 g/mol | logS: -2.11128 | SlogP: -0.6607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451465 | Sterimol/B1: 2.57337 | Sterimol/B2: 3.74301 | Sterimol/B3: 4.1913 | |||
| Sterimol/B4: 8.82187 | Sterimol/L: 21.5871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.171 | Positive charged surface: 523.867 | Negative charged surface: 210.304 | Volume: 404.375 | |||
| Hydrophobic surface: 514.539 | Hydrophilic surface: 219.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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