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| SMILES: | [nH]1c2c(ncnc2NCC2N(CCC2)CC)c2cc(ccc12)C |
| InChI: | InChI=1/C18H23N5/c1-3-23-8-4-5-13(23)10-19-18-17-16(20-11-21-18)14-9-12(2)6-7-15(14)22-17/h6-7,9,11,13,22H,3-5,8,10H2,1-2H3,(H,19,20,21)/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.8753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.417 g/mol | logS: -3.75224 | SlogP: 3.31572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0373262 | Sterimol/B1: 2.57641 | Sterimol/B2: 3.8721 | Sterimol/B3: 4.6164 | |||
| Sterimol/B4: 6.07779 | Sterimol/L: 18.2549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.227 | Positive charged surface: 430.725 | Negative charged surface: 161.124 | Volume: 316.5 | |||
| Hydrophobic surface: 474.131 | Hydrophilic surface: 123.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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