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| SMILES: | O=C(NCC1[NH+](CCC1)CC)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C |
| InChI: | InChI=1/C25H30N4O/c1-4-29-13-7-8-20(29)16-26-25(30)22-15-24(28-23-10-6-5-9-21(22)23)27-19-12-11-17(2)18(3)14-19/h5-6,9-12,14-15,20H,4,7-8,13,16H2,1-3H3,(H,26,30)(H,27,28)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.6381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.55 g/mol | logS: -5.75206 | SlogP: 3.39224 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570634 | Sterimol/B1: 2.45277 | Sterimol/B2: 2.62056 | Sterimol/B3: 5.29706 | |||
| Sterimol/B4: 10.6685 | Sterimol/L: 18.1339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.431 | Positive charged surface: 483.533 | Negative charged surface: 230.767 | Volume: 423.75 | |||
| Hydrophobic surface: 620.714 | Hydrophilic surface: 98.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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