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| SMILES: | O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1cc2c(cc1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C21H27N3O4/c25-20(23-18-7-6-16-4-1-2-5-17(16)14-18)15-19(21(26)27)22-8-3-9-24-10-12-28-13-11-24/h1-2,4-7,14,19,22H,3,8-13,15H2,(H,23,25)(H,26,27)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.472 g/mol | logS: -3.71236 | SlogP: -1.8445 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052631 | Sterimol/B1: 2.85081 | Sterimol/B2: 3.60195 | Sterimol/B3: 3.72892 | |||
| Sterimol/B4: 10.6395 | Sterimol/L: 19.1078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.741 | Positive charged surface: 478.999 | Negative charged surface: 210.603 | Volume: 381.625 | |||
| Hydrophobic surface: 529.37 | Hydrophilic surface: 171.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| 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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