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| SMILES: | O=C(N(CCc1[nH]c2cc(C)c(cc2n1)C)C1CCCC1)NCc1ccccc1 |
| InChI: | InChI=1/C24H30N4O/c1-17-14-21-22(15-18(17)2)27-23(26-21)12-13-28(20-10-6-7-11-20)24(29)25-16-19-8-4-3-5-9-19/h3-5,8-9,14-15,20H,6-7,10-13,16H2,1-2H3,(H,25,29)(H,26,27) |
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Potential Energy Epot(MMFF94)=57.5934 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.531 g/mol | logS: -5.25089 | SlogP: 5.14301 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0542745 | Sterimol/B1: 3.3647 | Sterimol/B2: 4.51405 | Sterimol/B3: 4.58193 | |||
| Sterimol/B4: 5.97487 | Sterimol/L: 21.0929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.467 | Positive charged surface: 466.205 | Negative charged surface: 247.262 | Volume: 402.5 | |||
| Hydrophobic surface: 639.332 | Hydrophilic surface: 74.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.