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| SMILES: | O(C)c1ccc(cc1)-c1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NC1CC1 |
| InChI: | InChI=1/C21H27N5O2/c1-28-18-6-2-14(3-7-18)20-13-26(24-23-20)11-17-10-15-8-9-25(17)12-19(15)21(27)22-16-4-5-16/h2-3,6-7,13,15-17,19H,4-5,8-12H2,1H3,(H,22,27)/t15-,17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.48 g/mol | logS: -2.83762 | SlogP: 2.2091 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727809 | Sterimol/B1: 2.99755 | Sterimol/B2: 3.55979 | Sterimol/B3: 5.38298 | |||
| Sterimol/B4: 7.58793 | Sterimol/L: 20.1002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.128 | Positive charged surface: 471.144 | Negative charged surface: 203.984 | Volume: 371.75 | |||
| Hydrophobic surface: 538.178 | Hydrophilic surface: 136.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules
