Type: Neutral
Formula: C19H29N3O2
SMILES: |
O=C(NC(C(C)C)C(=O)Nc1nccc(c1)C)C1CCC(CC1)C |
InChI: |
InChI=1/C19H29N3O2/c1-12(2)17(19(24)21-16-11-14(4)9-10-20-16)22-18(23)15-7-5-13(3)6-8-15/h9-13,15,17H,5-8H2,1-4H3,(H,22,23)(H,20,21,24)/t13-,15+,17-/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 331.46 g/mol | logS: -4.38707 | SlogP: 3.29562 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.090481 | Sterimol/B1: 2.34098 | Sterimol/B2: 3.0193 | Sterimol/B3: 5.28225 |
Sterimol/B4: 6.46077 | Sterimol/L: 17.2844 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 582.686 | Positive charged surface: 422.511 | Negative charged surface: 160.175 | Volume: 342 |
Hydrophobic surface: 456.06 | Hydrophilic surface: 126.626 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 1 | | | |
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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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Ions/Tautomers related molecules: no related molecules available. | | | |