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| SMILES: | O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN(CC)CC)c1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C27H34N4O2/c1-5-31(6-2)17-11-16-28-26(32)24-20-13-7-8-14-21(20)27(33)30(4)25(24)22-18-29(3)23-15-10-9-12-19(22)23/h7-10,12-15,18,24-25H,5-6,11,16-17H2,1-4H3,(H,28,32)/t24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.9103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.595 g/mol | logS: -4.36191 | SlogP: 4.3916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157751 | Sterimol/B1: 2.81636 | Sterimol/B2: 4.17677 | Sterimol/B3: 7.63181 | |||
| Sterimol/B4: 7.72352 | Sterimol/L: 16.8822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.8 | Positive charged surface: 539.91 | Negative charged surface: 201.958 | Volume: 455.25 | |||
| Hydrophobic surface: 642.389 | Hydrophilic surface: 101.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
