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| SMILES: | O=C(Nc1ccc(cc1)C=1NCCCN=1)c1ccc(cc1)\C=C/C(=O)Nc1ccc(cc1)C=1 NCCCN=1 |
| InChI: | InChI=1/C30H30N6O2/c37-27(35-25-12-8-22(9-13-25)28-31-17-1-18-32-28)16-5-21-3-6-24(7-4-21)30(38)36-26-14-10-23(11-15-26)29-33-19-2-20-34-29/h3-16H,1-2,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38)/b16-5- |
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Potential Energy Epot(MMFF94)=134.99 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.61 g/mol | logS: -7.0137 | SlogP: 4.0706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490093 | Sterimol/B1: 2.42517 | Sterimol/B2: 3.12166 | Sterimol/B3: 5.33044 | |||
| Sterimol/B4: 12.987 | Sterimol/L: 20.9743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 857.811 | Positive charged surface: 604.489 | Negative charged surface: 253.322 | Volume: 493.75 | |||
| Hydrophobic surface: 717.874 | Hydrophilic surface: 139.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.