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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(C2CCCCCC2)C(=O)N C1=O |
| InChI: | InChI=1/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,18,20,24-25H,2-7,10-11H2,1H3,(H,26,28,30)/p+1/t18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=5.95641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.509 g/mol | logS: -4.35216 | SlogP: 1.84997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140208 | Sterimol/B1: 2.57413 | Sterimol/B2: 4.0296 | Sterimol/B3: 4.60122 | |||
| Sterimol/B4: 9.26389 | Sterimol/L: 16.7429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.876 | Positive charged surface: 510.215 | Negative charged surface: 162.93 | Volume: 403.125 | |||
| Hydrophobic surface: 512.545 | Hydrophilic surface: 165.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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